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144606-93-9 | Triphosphoric acid, P-[[4-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)-2-cyclopenten-1-yl]methyl] ester, (1R-cis)- (9CI)
CAS No: 144606-93-9 Catalog No: AG001JV3 MDL No:
Product Description
Catalog Number:
AG001JV3
Chemical Name:
Triphosphoric acid, P-[[4-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)-2-cyclopenten-1-yl]methyl] ester, (1R-cis)- (9CI)
CAS Number:
144606-93-9
Molecular Formula:
C11H12N5O11P3----
Molecular Weight:
483.1612
IUPAC Name:
[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
InChI:
InChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m0/s1
InChI Key:
CQCAEOCIDCCJDQ-NKWVEPMBSA-N
SMILES:
Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1C=C[C@@H](C1)COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-]
Properties
Complexity:
905
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
487.006g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
487.194g/mol
Monoisotopic Mass:
487.006g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
245A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.1
Literature
| Title | Journal |
|---|---|
| Phosphorylation of carbovir enantiomers by cellular enzymes determines the stereoselectivity of antiviral activity. | The Journal of biological chemistry 19921015 |
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