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73205-34-2 | Cytidine3'-(trihydrogen diphosphate), 5'-(trihydrogen diphosphate) (9CI)
CAS No: 73205-34-2 Catalog No: AG005FPR MDL No:
Product Description
Catalog Number:
AG005FPR
Chemical Name:
Cytidine3'-(trihydrogen diphosphate), 5'-(trihydrogen diphosphate) (9CI)
CAS Number:
73205-34-2
Molecular Formula:
C9H17N3O17P4
Molecular Weight:
563.1362
IUPAC Name:
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate
InChI:
InChI=1S/C9H17N3O17P4/c10-5-1-2-12(9(14)11-5)8-6(13)7(27-33(23,24)29-31(18,19)20)4(26-8)3-25-32(21,22)28-30(15,16)17/h1-2,4,6-8,13H,3H2,(H,21,22)(H,23,24)(H2,10,11,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
InChI Key:
KCYLRYJAQINMGQ-XVFCMESISA-N
SMILES:
O[C@@H]1[C@H](OP(=O)(OP(=O)(O)O)O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(OP(=O)(O)O)O
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
562.951g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
563.134g/mol
Monoisotopic Mass:
562.951g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
315A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-6.7
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