ChEBI
  Mrv0541 02241222352D          

 20 20  0  0  1  0            999 V2000
   15.1153   -8.5658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9403   -8.5658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7028   -9.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3528   -9.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8604   -7.7813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1459   -7.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4314   -7.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6064   -6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7814   -7.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6064   -7.7813    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6064   -8.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5278   -7.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1952   -7.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9097   -7.3688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6242   -8.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6242   -7.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3386   -7.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0531   -7.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7676   -7.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4820   -7.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 13  1  0  0  0  0
  1  3  1  6  0  0  0
  2  4  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00759

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1

> <INCHI_KEY>
VDXLUNDMVKSKHO-ZRTZXPPTSA-N

> <FORMULA>
C8H15N2O9P

> <MOLECULAR_WEIGHT>
314.1865

> <EXACT_MASS>
314.0515166

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.664654078934777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-3.8677874486666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251389406030864

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2267400183739792

> <JCHEM_PKA_STRONGEST_BASIC>
-1.34568639077838

> <JCHEM_POLAR_SURFACE_AREA>
174.64999999999998

> <JCHEM_REFRACTIVITY>
60.2481

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-Formyl-GAR

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00759

> <GENERIC_NAME>
N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide

> <SYNONYMS>
5-phosphoribosyl-n-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; n-formyl-gar; n-formylglycinamide ribonucleotide; N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide

$$$$