
  Mrv0541 02231219452D          

 30 32  0  0  1  0            999 V2000
   20.8905  -13.6626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1901  -12.2654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4895  -10.8682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3585  -16.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2970  -15.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1441  -14.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6369  -12.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6756  -13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1054  -13.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -20.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7431  -11.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5779  -11.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8021  -12.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2746  -10.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2359  -10.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045  -11.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860  -17.9639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860  -19.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -17.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3764  -19.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6288  -16.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8422  -17.1798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8446  -15.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6273  -16.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5910  -15.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8054  -18.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0675  -18.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8054  -19.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -19.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3764  -18.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
 21  5  1  1  0  0  0
  6 25  1  0  0  0  0
 10 29  2  0  0  0  0
 22 17  1  6  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 26  1  0  0  0  0
 19 30  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB03537

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
UFJPAQSLHAGEBL-RRKCRQDMSA-N

> <FORMULA>
C10H15N4O13P3

> <MOLECULAR_WEIGHT>
492.1664

> <EXACT_MASS>
491.984846122

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03238818872843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-3.8224057695977476

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.320492541990632

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8893008689967639

> <JCHEM_PKA_STRONGEST_BASIC>
2.8488337366654934

> <JCHEM_POLAR_SURFACE_AREA>
248.55999999999995

> <JCHEM_REFRACTIVITY>
92.00640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03537

> <GENERIC_NAME>
2'-Deoxyinosine triphosphate

> <SYNONYMS>
2'-Deoxy-Inosine 5'-(tetrahydrogen triphosphate); 2'-Deoxyinosine-5'-triphosphate; 2'-Ditp; Deoxyinosine 5'-triphosphate; Deoxyinosine triphosphate; DITP

$$$$
