Mrv0541 02231218562D
14 14 0 0 1 0 999 V2000
-1.5779 0.9195 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 0.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3991 0.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5742 1.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5817 0.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5827 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 -0.1476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4502 -0.9346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8590 0.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 -0.9346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0379 -1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5326 -0.1476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7596 -1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4255 0.3179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 6 1 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 6 0 0 0
9 12 1 0 0 0 0
10 13 1 6 0 0 0
12 14 1 1 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0001128
> <DATABASE_NAME>
bmdb
> <SMILES>
N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1
> <INCHI_KEY>
SKCBPEVYGOQGJN-TXICZTDVSA-N
> <FORMULA>
C5H12NO7P
> <MOLECULAR_WEIGHT>
229.125
> <EXACT_MASS>
229.035138255
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
18.663161093312503
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-2.39
> <JCHEM_LOGP>
-3.545345242649598
> <ALOGPS_LOGS>
-0.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.243630161593156
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2256230940421675
> <JCHEM_PKA_STRONGEST_BASIC>
8.000221098750375
> <JCHEM_POLAR_SURFACE_AREA>
142.47
> <JCHEM_REFRACTIVITY>
42.491299999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.82e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-phospho-β-D-ribosylamine
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0001128
> <GENERIC_NAME>
5-Phosphoribosylamine
> <SYNONYMS>
5-P-beta-D-ribosyl-amine; 5-P-beta-delta-ribosyl-amine; 5-phospho-beta-D-ribosyl-amine; 5-phospho-beta-D-ribosylamine; 5-phospho-beta-delta-ribosyl-amine; 5-phospho-beta-delta-ribosylamine; 5-phospho-D-ribosylamine; 5-phospho-delta-ribosylamine; 5-phosphoribosylamine; PRA
$$$$