Depositor: KEGG
External ID: C07303

Molecular Weight	961.718123 [g/mol]
Molecular Formula	C31H46N7O20P3S
XLogP3-AA	-5.2
H-Bond Donor	11
H-Bond Acceptor	25
Rotatable Bond Count	24
Tautomer Count	36
Exact Mass	961.173117
MonoIsotopic Mass	961.173117
Topological Polar Surface Area	413
Heavy Atom Count	62
Formal Charge	0
Complexity	1670
Isotope Atom Count	0
Defined Atom StereoCenter Count	4
Undefined Atom StereoCenter Count	2
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: S-[2-[3-[[4-[[[(2R,3S,4R,
5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-
hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,
3-dimethylbutanoyl]amino]propanoylamino]ethyl]
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanethioate
Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C
(C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)O)OC)O)O
Isomeric SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=
C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)O)OC)O)O
InChI: InChI=1S/C31H46N7O20P3S/c1-31(2,
26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)
53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,
47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,
18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,
50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26?,30-/m1/s1
InChIKey: SDNPOBCYTJKZSD-HRCMCYLASA-N

SID 9511   
CID 441256   
Related Substances:

Similar Substances: 86 Links

ChEBI: 17068
Is a reactant or product of enzyme EC 4.1.2.41
Is a reactant or product of enzyme EC 4.2.1.101