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2'-Deoxycytidine-5'-triphosphate trisodium salt

PubChem CID
53486366
Structure
2'-Deoxycytidine-5'-triphosphate trisodium salt_small.png
2'-Deoxycytidine-5'-triphosphate trisodium salt_3D_Structure.png
Molecular Formula
Synonyms
  • 109909-44-6
  • 2'-Deoxycytidine-5'-triphosphate trisodium salt
  • Cytidine5'-(tetrahydrogen triphosphate), 2'-deoxy-, trisodium salt (9CI)
  • Deoxycytidine triphosphate trisodium salt
  • trisodium;[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
Molecular Weight
533.10 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2011-11-16
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2'-Deoxycytidine-5'-triphosphate trisodium salt.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

IUPAC Condensed
P-P-P-dCyd.3Na+
Sequence
C
IUPAC
5'-triphospho-2'-deoxy-cytidine sodium salt

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

trisodium;[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C9H16N3O13P3.3Na/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);;;/q;3*+1/p-3/t5-,6+,8+;;;/m0.../s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

WBIPTAOOMJEGQO-MILVPLDLSA-K
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 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.[Na+].[Na+].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C9H13N3Na3O13P3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
533.10 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
532.93543132 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
532.93543132 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
256 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
805
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Chemical Vendors

7 Information Sources

CONTENTS