Mrv1652303042020022D          

 22 23  0  0  0  0            999 V2000
   20.6449  -16.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6449  -15.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9284  -16.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3652  -16.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9284  -14.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3615  -14.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2230  -16.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0855  -16.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3652  -17.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2230  -15.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0818  -15.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5140  -16.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7871  -14.9429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8086  -16.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9908  -16.1772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1766  -16.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9945  -15.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9908  -16.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3588  -16.1772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5446  -16.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3625  -15.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3588  -16.9914    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  2  0  0  0  0
  4  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
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00356

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC2=C(N=C(COP(O)(=O)OP(O)(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)

> <INCHI_KEY>
FCQGJGLSOWZZON-UHFFFAOYSA-N

> <FORMULA>
C7H11N5O8P2

> <MOLECULAR_WEIGHT>
355.1385

> <EXACT_MASS>
355.008285377

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.510605159708383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.607077504111404

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1978473453823777

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7822465904469817

> <JCHEM_PKA_STRONGEST_BASIC>
0.43217034114810493

> <JCHEM_POLAR_SURFACE_AREA>
205.15999999999997

> <JCHEM_REFRACTIVITY>
79.60269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00356

> <GENERIC_NAME>
(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate(3-)

> <SYNONYMS>
(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate trianion

$$$$