Mrv1652305012019262D
24 26 0 0 0 0 999 V2000
9999.8098 9998.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.1105 9999.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.6018 9998.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.8259 9999.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.5434 9999.8848 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10003.129910000.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.2588 9999.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.956910000.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.7231 9999.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.3106 9998.6947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10001.1356 9998.6947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.3905 9999.4793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.447410000.8803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9999.3406 9999.8883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9999.254310000.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.674710000.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.2698 9997.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.2279 9999.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.9729 9999.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9997.5250 9998.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.3320 9998.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9998.5870 9999.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.034910000.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.0551 9999.4758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
9 12 1 0 0 0 0
10 1 1 1 0 0 0
12 2 1 6 0 0 0
11 3 1 1 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
18 23 1 0 0 0 0
22 23 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
16 18 2 0 0 0 0
20 17 2 0 0 0 0
13 23 1 0 0 0 0
22 14 1 0 0 0 0
24 14 1 6 0 0 0
24 10 1 0 0 0 0
9 24 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0001554
> <DATABASE_NAME>
bmdb
> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
> <INCHI_KEY>
DCTLYFZHFGENCW-UUOKFMHZSA-N
> <FORMULA>
C10H13N4O9P
> <MOLECULAR_WEIGHT>
364.2054
> <EXACT_MASS>
364.042014546
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
29.985224417890663
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-1.95
> <JCHEM_LOGP>
-2.178401021903641
> <ALOGPS_LOGS>
-2.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.249797574142393
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2561237815860213
> <JCHEM_PKA_STRONGEST_BASIC>
0.06851150749800639
> <JCHEM_POLAR_SURFACE_AREA>
192.46999999999997
> <JCHEM_REFRACTIVITY>
73.08139999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.49e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
xanthosine monophosphate
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0001554
> <GENERIC_NAME>
Xanthylic acid
> <SYNONYMS>
(9-D-ribosylxanthine)-5'-phosphate; 5'-xanthonylate monophosphate; Xanthosine 5'-phosphate; Xanthosine 5'-phosphic acid; xanthosine-5'-P; xanthosine-5'-phosphate; XMP
$$$$