Mrv1652309042000272D          

 20 20  0  0  0  0            999 V2000
 9999.311810000.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.597210000.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.882610000.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.168110000.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.453310000.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.738710000.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5972 9999.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7787 9998.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.5699 9998.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.079110000.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.792510000.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.507810000.5633    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.095510001.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.221210000.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.920210001.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.692010000.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.024610000.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.2795 9999.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1045 9999.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.359410000.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17  1  1  6  0  0  0
 20 10  1  6  0  0  0
 19  9  1  1  0  0  0
 18  8  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000220

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H]1[C@@H](O)[C@H](NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
PMCOGCVKOAOZQM-XVFCMESISA-N

> <FORMULA>
C8H16N3O8P

> <MOLECULAR_WEIGHT>
313.2017

> <EXACT_MASS>
313.067501015

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.957853929285996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-formamidoethanimidamido)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-4.139211744555735

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.217951451461335

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2258051193387054

> <JCHEM_PKA_STRONGEST_BASIC>
7.381668547429145

> <JCHEM_POLAR_SURFACE_AREA>
181.42999999999998

> <JCHEM_REFRACTIVITY>
72.72009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-formamidoethanimidamido)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00999

> <GENERIC_NAME>
Phosphoribosylformylglycineamidine

$$$$