ChEBI
  Mrv0541 02241222212D          

 19 20  0  0  1  0            999 V2000
   17.6022  -18.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0147  -19.3812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4272  -20.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1897  -19.3812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7772  -20.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9348  -18.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2203  -18.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5058  -18.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6808  -17.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8558  -18.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6808  -18.5967    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6808  -19.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2696  -18.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7007  -17.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7829  -18.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9841  -18.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2258  -17.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9333  -17.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2188  -16.9483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  6  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 13  1  0  0  0  0
  2  3  1  6  0  0  0
  4  5  1  6  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00492

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=CN=CN1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8?/m1/s1

> <INCHI_KEY>
PDACUKOKVHBVHJ-ZRTZXPPTSA-N

> <FORMULA>
C8H14N3O7P

> <MOLECULAR_WEIGHT>
295.1864

> <EXACT_MASS>
295.056936329

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.10134334229274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-4.327418831783963

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.241083773689428

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2247156062018343

> <JCHEM_PKA_STRONGEST_BASIC>
7.918025333249561

> <JCHEM_POLAR_SURFACE_AREA>
160.29000000000005

> <JCHEM_REFRACTIVITY>
60.435700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoimidazole ribotide

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00492

> <GENERIC_NAME>
5-Amino-1-(5-phospho-D-ribosyl)imidazole

> <SYNONYMS>
1-(5-phospho-d-ribosyl)-5-aminoimidazole; 1-(5-phosphoribosyl)-5-aminoimidazole; 1-(5'-phosphoribosyl)-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-aminoimidazole ribonucleotide; 5-aminoimidazole ribotide; 5-phosphoribosyl-5-aminoimidazole; 5'-phosphoribosyl-5-aminoimidazole; AIR; air, aminoimidazole ribotide; Aminoimidazole ribotide

$$$$