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Home> Encyclopedia > Hot Product Listed 2   > 2'-Deoxycytidine-5'-monophosphate disodium salt
1354960-71-6 structure

2'-Deoxycytidine-5'-monophosphate disodium salt

Iupac Name:sodium;2-hydroxy-2-(5-methylthiophen-2-yl)acetate
CAS No.:1354960-71-6
Molecular Weight:194.18
Molecular Formula:C14H23N8NAO9S3 (isomer)
Names and Identifiers
Synonyms

2'-deoxycytidine 5'-(disodium phosphate) 2-deoxycytidine 5-(disodium phosphate) 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE* SODIU M SIGMA GRA 2'-deoxycytidine 5'-monophosphate* sodium sigma G 2''-DEOXYCYTIDINE-5''-MONOPHOSPHATE 95+% 2''-DEOXYCYTIDINE-5''-MONOPHOSPHATE DISODIUM SALT (DCMP) 2-DEOXYCYTIDINE-5-MONOPHOSPHATE SODIUM SALT extrapure 2''-Deoxycytidine-5''-monophosphoric acid sodium salt AC1L34RB AC1Q1USF Cytidine, 2'-deoxy-,5'-phosphate, disodium salt (7CI) Cytidine,2'-deoxy-, 5'-(dihydrogen phosphate), disodium salt (8CI) D-CMP SODIUM SALT DEOXYCYTIDYLIC ACID SODIUM SALT disodium [(2r,3s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3-oxidooxolan-2-yl]methyl hydrogen phosphate disodium[(2r,3s,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-3-oxidotetrahydrofuran-2-yl]methyl hydrogen phosphate(non-preferred name) einecs 235-995-2

Inchi
InChI=1S/C7H8O3S.Na/c1-4-2-3-5(11-4)6(8)7(9)10;/h2-3,6,8H,1H3,(H,9,10);/q;+1/p-1
InChkey
IQKYHUBJJDEVHI-UHFFFAOYSA-M
Canonical Smiles
CC1=CC=C(S1)C(C(=O)[O-])O.[Na+]
Properties
Appearance
WhitePowder
Boiling Point
588.5 °C at 760 mmHg
Storage temp
−20°C
Safety and Handling
Specification

The 2'-Deoxycytidine-5'-monophosphate disodium salt, with the CAS registry number 13085-50-2, is also known as 2-Deoxycytidine-5-(disodium phosphate) and Deoxycytidylic acid sodium salt. The EINECS registry number of 2'-Deoxycytidine-5'-monophosphate disodium salt is 235-995-2. This chemical's molecular formula is C9H12N3Na2O7P and molecular weight is 351.16. What's more, its IUPAC name is disodium [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate. And its systematic name is called [[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-sodiooxy-phosphoryl]oxysodium.

Physical properties about this chemical are: (1) #H bond acceptors: 10; (2) #H bond donors: 3; (3) #Freely Rotating Bonds: 9; (4) Polar Surface Area: 142.72 Å2; (5) Melting Point: 179-180 °C

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health and cause inflammation to the skin or other mucous membranes if inhalation, in contact with skin and swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)([O-])[O-])O.[Na+].[Na+]
(2) InChI: InChI=1S/C9H14N3O7P.2Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17;;/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17);;/q;2*+1/p-2
(3) InChIKey: IJFRULGDDRUYQN-UHFFFAOYSA-L

Computational chemical data
  • Molecular Weight:194.18g/mol
  • Molecular Formula:C14H23N8NAO9S3
  • Compound Is Canonicalized:True
  • Exact Mass:194.001
  • Monoisotopic Mass:194.001
  • Complexity:165
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:88.6A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcYBgMCBAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQACAAACBSg0AIyCYAAAgiM ACDSCAIDAIAgCBBIiBlACIgJNjKgFRCAUAAkwAEpmAeIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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