Depositor: KEGG
External ID: C04713

Molecular Weight	415.338241 [g/mol]
Molecular Formula	C15H22N5O7P
XLogP3	-1.4
H-Bond Donor	5
H-Bond Acceptor	12
Rotatable Bond Count	7
Tautomer Count	3
Exact Mass	415.125685
MonoIsotopic Mass	415.125685
Topological Polar Surface Area	172
Heavy Atom Count	28
Formal Charge	0
Complexity	616
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: [(2R,3S,4R,5R)-3,
4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methyl
dihydrogen phosphate
Canonical SMILES: CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O)C
Isomeric SMILES: CC(=CCNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C
InChI: InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12
(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,
(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
InChIKey: DUISZFLWBAPRBR-SDBHATRESA-N

SID 7285   
CID 100221   
Related Substances:

Similar Substances: 5736 Links

ChEBI: 15819
3DMET: B01778
Is a reactant or product of enzyme EC 2.5.1.27