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Molecular Weight	495.335241 [g/mol]
Molecular Formula	C15H22N5O12P
XLogP3-AA	-5.4
H-Bond Donor	8
H-Bond Acceptor	16
Rotatable Bond Count	7
Tautomer Count	6
Exact Mass	495.100258
MonoIsotopic Mass	495.100258
Topological Polar Surface Area	261
Heavy Atom Count	33
Formal Charge	0
Complexity	829
Isotope Atom Count	0
Defined Atom StereoCenter Count	8
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: [(2R,3S,4R,5S)-5-[(2R,3R,4R,
5R)-2-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-
yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Canonical SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)OC4C(C(C(O4)COP(=O)(O)O)O)O)NC(=NC2=O)N
Isomeric SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]
(O4)COP(=O)(O)O)O)O)NC(=NC2=O)N
InChI: InChI=1S/C15H22N5O12P/c16-15-18-11-6(12(25)19-15)17-3-20(11)13-10(8(23)4
(1-21)30-13)32-14-9(24)7(22)5(31-14)2-29-33(26,27)28/h3-5,7-10,13-14,
21-24H,1-2H2,(H2,26,27,28)(H3,16,18,19,25)/t4-,5-,7-,8-,9-,10-,13-,
14+/m1/s1
InChIKey: TVGUROHJABCRTB-MHJQXXNXSA-N

CID 131365   

Similar Compounds: 708 Links
Similar Conformers: 5 Links    View Conformers

Substances: 3 Links

Category: [for same structure substances]