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Home > Nitro Compounds > 114119-93-6
114119-93-6 | Cytidine 5'-(tetrahydrogen triphosphate), P''-[1-(2-nitrophenyl)ethyl] ester (9CI)
CAS No: 114119-93-6 Catalog No: AG000AM2 MDL No:
Product Description
Catalog Number:
AG000AM2
Chemical Name:
Cytidine 5'-(tetrahydrogen triphosphate), P''-[1-(2-nitrophenyl)ethyl] ester (9CI)
CAS Number:
114119-93-6
Molecular Formula:
C17H22N4O16P3-
Molecular Weight:
631.2951
IUPAC Name:
[[1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(2-nitrophenyl)propoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
InChI:
InChI=1S/C17H23N4O16P3/c1-8(9-4-2-3-5-10(9)21(25)26)14(35-39(30,31)37-40(32,33)36-38(27,28)29)15-12(22)13(23)16(34-15)20-7-6-11(18)19-17(20)24/h2-8,12-16,22-23H,1H3,(H,30,31)(H,32,33)(H2,18,19,24)(H2,27,28,29)/t8?,12-,13+,14?,15-,16+/m0/s1
InChI Key:
SYPHVFZJXBVJJN-LIAIKUQASA-N
SMILES:
O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(nc1=O)N)C(C(c1ccccc1[N+](=O)[O-])C)OP(=O)(OP(=O)(OP(=O)(O)[O-])O)O
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
632.032g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
632.304g/mol
Monoisotopic Mass:
632.032g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
314A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.3
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