Mrv1652309042000192D
19 20 0 0 1 0 999 V2000
11.1262 -7.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5388 -9.1687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9512 -9.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7137 -9.1687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3013 -9.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4588 -8.3841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7442 -7.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0297 -8.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2047 -7.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3797 -8.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2047 -8.3841 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.2047 -9.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7937 -8.3841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2247 -6.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3070 -8.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5082 -7.9715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7499 -7.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4574 -7.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7429 -6.7358 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 1 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>
BMDB0001235
> <DATABASE_NAME>
bmdb
> <SMILES>
NC1=CN=CN1[C@@H]1O[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-XVFCMESISA-N
> <FORMULA>
C8H14N3O7P
> <MOLECULAR_WEIGHT>
295.1864
> <EXACT_MASS>
295.056936329
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
24.794972713182858
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(5-amino-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-2.27
> <JCHEM_LOGP>
-4.327418831734291
> <ALOGPS_LOGS>
-1.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.2410837736851414
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2247155782015908
> <JCHEM_PKA_STRONGEST_BASIC>
7.91802533324912
> <JCHEM_POLAR_SURFACE_AREA>
160.29
> <JCHEM_REFRACTIVITY>
60.4357
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.38e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-aminoimidazole ribotide
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0001235
> <GENERIC_NAME>
5-Aminoimidazole ribonucleotide
> <SYNONYMS>
1-(5'-phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-aminoimidazole ribonucleotide; 5-aminoimidazole ribotide; AIR; Aminoimidazole ribotide
$$$$