Mrv0541 02231220332D          

 18 18  0  0  1  0            999 V2000
   19.1661  -12.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9198  -12.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4958  -14.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9808  -15.4434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4958  -16.1108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7112  -15.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7112  -15.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0437  -14.5460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1300  -13.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4625  -13.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8836  -13.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7507  -13.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8058  -15.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7507  -16.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6467  -18.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5856  -16.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8118  -18.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1987  -17.5085    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  6  0  0  0
  5 14  1  1  0  0  0
 17 18  1  0  0  0  0
 16 18  2  0  0  0  0
 15 18  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006206

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N3O8P/c7-6(8-1-10)9-4-2(11)3(12)5(16-4)17-18(13,14)15/h1-5,11-12H,(H2,13,14,15)(H3,7,8,9,10)/t2-,3+,4-,5-/m1/s1

> <INCHI_KEY>
OKXISSDNJVDCJE-KKQCNMDGSA-N

> <FORMULA>
C6H12N3O8P

> <MOLECULAR_WEIGHT>
285.1485

> <EXACT_MASS>
285.036200887

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
22.68962556497434

> <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-[(formamidomethanimidoyl)amino]oxolan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-3.117339851729372

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.265948157804224

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.118556859786445

> <JCHEM_PKA_STRONGEST_BASIC>
5.258678507329495

> <JCHEM_POLAR_SURFACE_AREA>
181.42999999999998

> <JCHEM_REFRACTIVITY>
63.2266

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(formamidomethanimidoyl)amino]oxolan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24089

> <GENERIC_NAME>
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine

$$$$