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Also known as: 36051-68-0, Cytidine 5'-triphosphate disodium salt, Cytidine-5'-triphosphoric acid disodium salt, Disodium;[[[(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate, Schembl2194115, Dtxsid501036110

Molecular Formula

C₉H₁₄N₃Na₂O₁₄P₃

Molecular Weight

527.12 g/mol

InChI Key

NFQMDTRPCFJJND-WFIJOQBCSA-L

1 2D Structure

Cytidine-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

2.1.2 InChI

InChI=1S/C9H16N3O14P3.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1

2.1.3 InChI Key

NFQMDTRPCFJJND-WFIJOQBCSA-L

2.1.4 Canonical SMILES

C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OP(=O)(O)[O-])O)O.[Na+].[Na+]

2.1.5 Isomeric SMILES

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OP(=O)(O)[O-])O)O.[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 36051-68-0

2. Cytidine 5'-triphosphate Disodium Salt

3. Cytidine-5'-triphosphoric Acid Disodium Salt

4. Disodium;[[[(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] Hydrogen Phosphate

5. Schembl2194115

6. Dtxsid501036110

7. Act02787

8. Akos016003874

9. Ac-8225

2.3 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₄N₃Na₂O₁₄P₃
Molecular Weight	527.12 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Exact Mass	526.94840169 g/mol
Monoisotopic Mass	526.94840169 g/mol
Topological Polar Surface Area	274 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	844
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3