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10003-95-9 | Thymidine 5'-(pentahydrogen tetraphosphate)
CAS No: 10003-95-9 Catalog No: AG0000C2 MDL No:
Product Description
Catalog Number:
AG0000C2
Chemical Name:
Thymidine 5'-(pentahydrogen tetraphosphate)
CAS Number:
10003-95-9
Molecular Formula:
C10H18N2O17P4
Molecular Weight:
562.1482
IUPAC Name:
[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
InChI:
InChI=1S/C10H18N2O17P4/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(26-8)4-25-31(19,20)28-33(23,24)29-32(21,22)27-30(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChI Key:
KXJSIJGTZXYYNM-XLPZGREQSA-N
SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(OP(=O)(O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
561.956g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
562.146g/mol
Monoisotopic Mass:
561.956g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
285A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-6.1
Literature
| Title | Journal |
|---|---|
| An efficient synthesis of pyrimidine specific 2'-deoxynucleoside-5'-tetraphosphates. | Nucleosides, nucleotides & nucleic acids 20120101 |
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