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127492-36-8 | D-erythro-Pent-1-enitol, 1,2-dideoxy-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-, (1E)- (9CI)
CAS No: 127492-36-8 Catalog No: AG000X4U MDL No:
Product Description
Catalog Number:
AG000X4U
Chemical Name:
D-erythro-Pent-1-enitol, 1,2-dideoxy-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-, (1E)- (9CI)
CAS Number:
127492-36-8
Molecular Formula:
C9H12N2O5
Molecular Weight:
228.2020
IUPAC Name:
1-[(E,3S,4R)-3,4,5-trihydroxypent-1-enyl]pyrimidine-2,4-dione
InChI:
InChI=1S/C9H12N2O5/c12-5-7(14)6(13)1-3-11-4-2-8(15)10-9(11)16/h1-4,6-7,12-14H,5H2,(H,10,15,16)/b3-1+/t6-,7+/m0/s1
InChI Key:
BLUCVFFICDEGFV-YPIXSHMWSA-N
SMILES:
O[C@H]([C@@H](CO)O)/C=C/n1ccc(=O)[nH]c1=O
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
228.075g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
228.204g/mol
Monoisotopic Mass:
228.075g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.6
Literature
| Title | Journal |
|---|---|
| Synthesis and anti-HIV evaluation of 2',3'-dideoxyribo-5-chloropyrimidine analogues: reduced toxicity of 5-chlorinated 2',3'-dideoxynucleosides. | Journal of medicinal chemistry 19900601 |
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