45479608
  Mrv0541 07251214082D          

 33 34  0  0  1  0            999 V2000
    4.2365   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650   -0.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    1.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -0.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -0.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116    1.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0218    0.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759    1.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 28  1  0  0  0  0
 13  2  1  6  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001694

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C1([H])N([H])C2=C(N([H])C(=NC2=O)N([H])[H])N([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1

> <INCHI_KEY>
XHIXPVCTDRNTTC-YQVKZWHSSA-N

> <FORMULA>
C9H15N5O4

> <MOLECULAR_WEIGHT>
257.2465

> <EXACT_MASS>
257.112403993

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
24.58720524801251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-3.709039727333333

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.136413073858211

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.009066642719565

> <JCHEM_PKA_STRONGEST_BASIC>
3.577781487756159

> <JCHEM_POLAR_SURFACE_AREA>
152.23

> <JCHEM_REFRACTIVITY>
69.97710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
