Showing Metabocard for dCTP (BASm0004117)

Common NameDctp
DescriptionDeoxycytidine triphosphate (dCTP) is a cytidine nucleotide triphosphate that is used whenever DNA is synthesized, such as in the polymerase chain reaction. e.g.:.
Structure
Molecular FormulaC9H16N3O13P3
Average Mass467.15690
Monoisotopic Mass466.98960
IUPAC Name({[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Traditional Name({[(2r,3s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
CAS Registry Number2056-98-6
SMILESNc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1
InChI IdentifierInChI=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
InChI KeyRGWHQCVHVJXOKC-SHYZEUOFSA-N
CHEBI IDCHEBI:61481
HMDB IDHMDB0000998
Pathways
NameSMPDB/PathBank
Pyrimidine metabolism
Beta Ureidopropionase Deficiency
Dihydropyrimidinase Deficiency
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)
UMP Synthase Deficiency (Orotic Aciduria)
StateSolid
Water Solubility1.18e+01 g/l
logP-0.52
logS-1.60
pKa (Strongest Acidic)0.95
pKa (Strongest Basic)-0.05
Hydrogen Acceptor Count12
Hydrogen Donor Count6
Polar Surface Area247.97 Ų
Rotatable Bond Count8
Physiological Charge-3
Formal Charge0
Refractivity85.65 m³·mol⁻¹
Polarizability35.21

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