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99966-15-1 | (6R)-6-(5CHLORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)TETRAHYDRO-4H-FURO[3,2-D][1,3,2]DIOXAPHOSPHININ-2-OLATE 2-OXIDE
CAS No: 99966-15-1 Catalog No: AG003VU3 MDL No:
Product Description
Catalog Number:
AG003VU3
Chemical Name:
(6R)-6-(5CHLORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)TETRAHYDRO-4H-FURO[3,2-D][1,3,2]DIOXAPHOSPHININ-2-OLATE 2-OXIDE
CAS Number:
99966-15-1
Molecular Formula:
C9H9ClN2O7P-
Molecular Weight:
323.6037
IUPAC Name:
6-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloro-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C9H10ClN2O7P/c10-6-7(11-9(14)12-8(6)13)4-1-3-5(18-4)2-17-20(15,16)19-3/h3-5H,1-2H2,(H,15,16)(H2,11,12,13,14)/t3-,4+,5+/m0/s1
InChI Key:
KDLSZBCRWGTKAF-VPENINKCSA-N
SMILES:
O=c1[nH]c(=O)c(c([nH]1)[C@H]1CC2C(O1)COP(=O)(O2)[O-])Cl
Properties
Complexity:
565
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
323.991g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
324.61g/mol
Monoisotopic Mass:
323.991g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
Literature
| Title | Journal |
|---|---|
| Synthesis and antitumor and antiviral properties of 5-halo- and 5-(trifluoromethyl)-2'-deoxyuridine 3',5'-cyclic monophosphates and neutral triesters. | Journal of medicinal chemistry 19860701 |
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