
  Mrv0541 02231218482D          

 44 48  0  0  1  0            999 V2000
    5.1419    0.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6127    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -0.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1306    1.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -0.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8536   -1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1720   -2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    1.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.4934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -1.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.4934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -1.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    0.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.7572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0382   -0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6974   -0.8175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4186   -1.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0851   -2.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073   -0.0263    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8820   -2.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3021    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    2.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 32 33  1  0  0  0  0
 40 41  2  0  0  0  0
M  CHG  1  35   1
M  END
> <DATABASE_ID>
HMDB00902

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
BAWFJGJZGIEFAR-NNYOXOHSSA-O

> <FORMULA>
C21H28N7O14P2

> <MOLECULAR_WEIGHT>
664.433

> <EXACT_MASS>
664.116946663

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.858891486156296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ⁵-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-10.461416588320333

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.6710243944249963

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574243060574056

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693270021352

> <JCHEM_POLAR_SURFACE_AREA>
318.2599999999999

> <JCHEM_REFRACTIVITY>
141.99689999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ⁵-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB00902

> <GENERIC_NAME>
NAD

> <SYNONYMS>
3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate inner salt; 3-Carbamoyl-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate inner salt; 3-Carbamoyl-1-D-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate; 3-Carbamoyl-1-delta-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate; Adenine-nicotinamide dinucleotide; beta-Diphosphopyridine nucleotide; beta-NAD; beta-Nicotinamide adenine dinucleotide; beta-Nicotinamide adenine dinucleotide trihydrate; CO-I; Codehydrase I; Codehydrogenase I; Coenzyme I; Cozymase; Cozymase I; Diphosphopyridine nucleotide; Diphosphopyridine nucleotide oxidized; Endopride; NAD trihydrate; NAD-oxidized; Nicotinamide adenine dinucleotide; Nicotinamide adenine dinucleotide oxidized; Nicotinamide dinucleotide; Nicotineamide adenine dinucleotide; Oxidized diphosphopyridine nucleotide; Pyridine nucleotide diphosphate; [(3S,2R,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(3S,2R,4R,5R)-5-(3-carbamoylpyridyl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxyphosphoryl) hydrogen phosphate; [adenylate-32-P]-NAD

$$$$
