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Diquafosol Impurity 31 (Dctp)

CAT: 1299-RM-D170657-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D170657-01Size:10 mg
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CAS Number
2056-98-6
Synonyms
Cytidine 5′- (tetrahydrogen triphosphate), 2′-deoxy-; (((2R,3S,5R) -5- (4-amino-2-oxopyrimidin-1 (2H) -yl) -3-hydroxytetrahydrofuran-2-yl) methyl) triphosphoric acid
Molecular Formula
C9H16N3O13P3
Molecular Weight
467.16
Target Alternative Name
Diquafosol
Product Name Synonym
Cytidine 5′- (tetrahydrogen triphosphate),2′-deoxy-; (((2R,3S,5R) -5- (4-amino-2-oxopyrimidin-1 (2H) -yl) -3-hydroxytetrahydrofuran-2-yl) methyl) triphosphoric acid

Chemical Information

dCTP

DCTP is a 2'-deoxycytidine phosphate having cytosine as the nucleobase. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a 2'-deoxycytidine phosphate. It is a conjugate acid of a dCTP(3-).

CAS Number2056-98-6
PubChem CID65091
IUPAC Name[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular FormulaC9H16N3O13P3
Molecular Weight467.16
XLogP-5.6
Topological Polar Surface Area248
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity823
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKey
RGWHQCVHVJXOKC-SHYZEUOFSA-N
Chemical Structure
2D Structure
2D structure of dCTP
CAS: 2056-98-6
CID: 65091
Formula: C9H16N3O13P3
MW: 467.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.16
XLogP3-5.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass466.98959857
Monoisotopic Mass466.98959857
Topological Polar Surface Area248 Ų
Heavy Atom Count28
Formal Charge0
Complexity823
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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