Mrv1652306232018152D          

 18 18  0  0  0  0            999 V2000
10001.391910000.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.106710000.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.819410000.5628    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.409510001.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.534210000.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.233410001.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8852 9998.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.627810000.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0941 9998.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.913810000.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.199910000.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9138 9999.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.485710000.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.006310000.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.338910000.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.5938 9999.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.4188 9999.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.673710000.1600    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 18  1  1  6  0  0  0
 17  7  1  1  0  0  0
 15  8  1  6  0  0  0
 16  9  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00374

> <DATABASE_NAME>
YMDB

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

> <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)/t3-,5-,6-,7-/m1/s1

> <INCHI_KEY>
OBQMLSFOUZUIOB-SHUUEZRQSA-N

> <FORMULA>
C7H15N2O8P

> <MOLECULAR_WEIGHT>
286.1764

> <EXACT_MASS>
286.056601978

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.677380162378174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-4.650616976017661

> <ALOGPS_LOGS>
-1.29

> <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>
171.57000000000002

> <JCHEM_REFRACTIVITY>
55.2948

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycineamide ribonucleotide

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00374

> <GENERIC_NAME>
Glycineamideribotide

> <SYNONYMS>
5'-Phosphoribosyl-glycineamide; 5'-Phosphoribosylglycinamide; 5'-Phosphoribosylglycineamide; GAR; Glycinamide ribonucleotide; Glycineamide ribonucleotide; N-glycyl-5-O-phosphono-D-ribofuranosylamine; N(1)-(5-phospho-D-ribosyl)glycinamide; N1-(5-phospho-D-ribosyl)glycinamide

$$$$