Mrv1652306302020552D          

 30 31  0  0  0  0            999 V2000
 9996.031510001.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6042 9998.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.886210000.4055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6008 9999.9940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.886210001.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.314510000.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6008 9999.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0302 9999.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.743810000.4055    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.465710000.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.331310001.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.156310001.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.179310000.4179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.768910001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.593910001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.031510000.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3170 9999.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3170 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0315 9998.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.458810000.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7443 9999.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7443 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4588 9998.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1733 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1733 9999.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.895010000.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.608610000.4179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.324310000.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.198210001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.023210001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 16  2  0  0  0  0
 18  2  1  0  0  0  0
 25  3  1  0  0  0  0
 19 22  1  0  0  0  0
 16 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000274

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1

> <INCHI_KEY>
DGGUVLXVLHAAGT-XINAWCOVSA-N

> <FORMULA>
C9H16N5O13P3

> <MOLECULAR_WEIGHT>
495.1703

> <EXACT_MASS>
494.995745159

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73559823858228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[(2R,3S)-3-(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-4.302576778

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.531508536367726

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.897108707859545

> <JCHEM_PKA_STRONGEST_BASIC>
-1.470792421546086

> <JCHEM_POLAR_SURFACE_AREA>
292.15

> <JCHEM_REFRACTIVITY>
102.27569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01144

> <GENERIC_NAME>
Dihydroneopterin triphosphate

$$$$