Mrv0541 02231219082D          

 24 25  0  0  1  0            999 V2000
    0.7304    0.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -0.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5592    0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -1.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8128    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -0.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    1.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -0.4844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9196   -1.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3898   -1.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -1.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    0.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    0.5790    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9520   -0.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
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 15 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00281

> <DATABASE_NAME>
YMDB

> <SMILES>
NC(=O)C1=C(NC=O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
ABCOOORLYAOBOZ-KQYNXXCUSA-N

> <FORMULA>
C10H15N4O9P

> <MOLECULAR_WEIGHT>
366.2213

> <EXACT_MASS>
366.05766461

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.517327817160112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-4.055197561194165

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.681798851252253

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2092767239597313

> <JCHEM_PKA_STRONGEST_BASIC>
6.250636913328091

> <JCHEM_POLAR_SURFACE_AREA>
206.45999999999995

> <JCHEM_REFRACTIVITY>
74.8142

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-carbamoyl-5-formamidoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00281

> <GENERIC_NAME>
Phosphoribosyl formamidocarboxamide

> <SYNONYMS>
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide; 5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide; 5-formamido-1-(5-phosphoribosyl)-imidazole-4-carboxamide; 5-Phosphoribosyl-5-formamido-4-imid-carboxamide; 5'-p-Ribosyl-5-formamido-4-imidazole carboxamide; 5'-phosphoribosyl-5-formamido-4-imidazole carboxamide; Phosphoribosyl-formamido-carboxamide

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