Mrv1533005291517212D          

 18 18  0  0  0  0            999 V2000
   -0.2463    1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    0.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -1.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -2.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -3.4996    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    1.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    2.6746    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    3.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.6746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.6746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  3  11   1  17  -1  18  -1
M  END
> <DATABASE_ID>
M2MDB006363

> <DATABASE_NAME>
M2MDB

> <SMILES>
[NH3+]CC(=O)NC1OC(COP([O-])([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1

> <INCHI_KEY>
OBQMLSFOUZUIOB-UHFFFAOYSA-M

> <FORMULA>
C7H14N2O8P

> <MOLECULAR_WEIGHT>
285.169

> <EXACT_MASS>
285.049325997

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.91557353380736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(2-azaniumylacetamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-4.650616976017661

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.245768050847792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255744528280514

> <JCHEM_PKA_STRONGEST_BASIC>
8.141960108603826

> <JCHEM_POLAR_SURFACE_AREA>
178.85000000000002

> <JCHEM_REFRACTIVITY>
64.3442

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(2-ammonioacetamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24246

> <GENERIC_NAME>
N1-(5-phospho-β-D-ribosyl)glycinamide

$$$$