Depositor: KEGG
External ID: C03293

Molecular Weight	466.341921 [g/mol]
Molecular Formula	C17H19N6O8P
XLogP3	-1.1
H-Bond Donor	6
H-Bond Acceptor	14
Rotatable Bond Count	7
Tautomer Count	9
Exact Mass	466.100198
MonoIsotopic Mass	466.100198
Topological Polar Surface Area	215
Heavy Atom Count	32
Formal Charge	0
Complexity	735
Isotope Atom Count	0
Defined Atom StereoCenter Count	4
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,
4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]benzoic acid
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)NP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O
Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=
C3N=CN=C4N)O)O
InChI: InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)
10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,
24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/t10-,12-,13-,16-/m1/s1
InChIKey: VRPRDYILQKJWNN-XNIJJKJLSA-N

SID 6150   
CID 439967   
Related Substances:

Similar Substances: 127 Links

ChEBI: 17469
Is a reactant or product of enzyme EC 2.7.7.55