Xanthosine 5'-triphosphate.mol
Mrv1652309042000002D
20 22 0 0 0 0 999 V2000
3.0342 0.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 0.1322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8568 -0.6748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6105 -1.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 -1.0873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0561 -1.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 -0.5352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8648 0.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -0.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4337 -1.3742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3197 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 -0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3197 0.6703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 1.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 0.6703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
3 9 1 0 0 0 0
8 10 1 6 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
13 20 2 0 0 0 0
10 20 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0000299
> <DATABASE_NAME>
bmdb
> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
> <INCHI_KEY>
UBORTCNDUKBEOP-UUOKFMHZSA-N
> <FORMULA>
C10H12N4O6
> <MOLECULAR_WEIGHT>
284.2255
> <EXACT_MASS>
284.075684136
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
25.54856291933196
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purine-2,6-diol
> <ALOGPS_LOGP>
-1.60
> <JCHEM_LOGP>
-1.1903825390000002
> <ALOGPS_LOGS>
-1.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.473029142968798
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.331641933271216
> <JCHEM_PKA_STRONGEST_BASIC>
0.07830393650019773
> <JCHEM_POLAR_SURFACE_AREA>
153.98000000000002
> <JCHEM_REFRACTIVITY>
62.40299999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.78e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-diol
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0000299
> <GENERIC_NAME>
Xanthosine
> <SYNONYMS>
3,9-Dihydro-9-b-D-ribofuranosyl-1H-purine-2,6-dione; 3,9-Dihydro-9-beta-delta-ribofuranosyl-1H-purine-2,6-dione; 3,9-Dihydro-9-D-ribofuranosyl-1H-purine-2,6-dione; 3,9-Dihydro-9-delta-ribofuranosyl-1H-purine-2,6-dione; 9-b-D-Ribofuranosylxanthine; 9-beta-delta-Ribofuranosylxanthine; 9-D-Ribofuranosylxanthine; 9-delta-Ribofuranosylxanthine; Xanthosine
$$$$