Mrv0541 02241203472D          

 22 23  0  0  0  0            999 V2000
   10.8344  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344  -10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496   -9.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249   -9.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496  -11.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249  -11.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496   -8.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097  -10.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249   -8.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591  -10.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496  -12.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097  -10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6717   -9.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741  -11.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947  -11.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4967   -9.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4967  -10.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3219   -9.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841   -8.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7343   -8.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  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  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012143

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC2=C(N(O)C(O)(C(O)C(O)CO)C(O)N2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18)

> <INCHI_KEY>
XWORXFNMQCQKKK-UHFFFAOYSA-N

> <FORMULA>
C9H15N5O8

> <MOLECULAR_WEIGHT>
321.2441

> <EXACT_MASS>
321.092062481

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
27.745639241238525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-4.685639903999999

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.04784483547314

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.165012945732348

> <JCHEM_PKA_STRONGEST_BASIC>
3.164627259390615

> <JCHEM_POLAR_SURFACE_AREA>
215.57

> <JCHEM_REFRACTIVITY>
76.20349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,7-dihydropteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012143

> <GENERIC_NAME>
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin

$$$$