Mrv1652309152004332D          

 22 23  0  0  0  0            999 V2000
 9996.311810000.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8839 9997.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1623 9999.2242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.8758 9998.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.162310000.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5893 9999.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8758 9997.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3029 9998.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.0164 9999.2242    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.6061 9999.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7320 9998.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4310 9999.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3111 9999.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5967 9998.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5967 9997.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3111 9997.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7363 9999.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0218 9998.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0218 9997.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7363 9997.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4507 9997.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4507 9998.8076    0.0000 C   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  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 13  2  0  0  0  0
 15  2  1  0  0  0  0
 22  3  1  0  0  0  0
 16 19  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00668

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1

> <INCHI_KEY>
PLSQMGZYOGSOCE-XINAWCOVSA-N

> <FORMULA>
C9H14N5O7P

> <MOLECULAR_WEIGHT>
335.2105

> <EXACT_MASS>
335.063084339

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.708219078730725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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]phosphonic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-3.645897293721321

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.508991148749795

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.506217875759555

> <JCHEM_PKA_STRONGEST_BASIC>
0.18347444009312497

> <JCHEM_POLAR_SURFACE_AREA>
199.09

> <JCHEM_REFRACTIVITY>
80.5299

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00668

> <GENERIC_NAME>
7,8-dihydroneopterin 3'-phosphate

> <SYNONYMS>
2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate; Dihydroneopterin phosphate

$$$$