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Cytidine5'-(trihydrogen diphosphate), P'-[2-(formylhydroxyamino)ethyl] ester (9CI) structure
Cytidine5'-(trihydrogen diphosphate), P'-[2-(formylhydroxyamino)ethyl] ester (9CI) structure

Cytidine5'-(trihydrogen diphosphate), P'-[2-(formylhydroxyamino)ethyl] ester (9CI)

Iupac Name:ethyl 2-aminoacetate;hydrochloride
CAS No.:623-33-6
Molecular Weight:139.579
1. Names and Identifiers
1.1 Name
Cytidine5'-(trihydrogen diphosphate), P'-[2-(formylhydroxyamino)ethyl] ester (9CI)
1.2 Synonyms

[[(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[formyl(hydroxy)amino]ethyl hydrogen phosphate 1-{5-O-[{[{2-[Formyl(hydroxy)amino]ethoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]pentofuranosyl}-4-imino-1,4-dihydropyrimidin-2-ol 126986-25-2 5'-o-[{[{2-[formyl(hydroxy)amino]ethoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine AC1L5041 AC1Q6QP3 AntibioticTAN 1022A cytidine 5'-(trihydrogen diphosphate), p'-(2-(formylhydroxyamino)ethyl) ester DTXSID30925752 fosfocytocin Tan 1022

1.3 CAS No.
623-33-6
1.4 CID
2723640
1.5 Molecular Formula
C10H12N4O4 (isomer)
1.6 Inchi
InChI=1S/C4H9NO2.ClH/c1-2-7-4(6)3-5;/h2-3,5H2,1H3;1H
1.7 InChkey
TXTWXQXDMWILOF-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)CN.Cl
1.9 Isomers Smiles
CCOC(=O)CN.Cl
2. 3D Conformer
3. Properties
3.1 Density
1.048
3.2 Melting Point
145-148℃
3.3 Flash Point
86.1°C
4. Safety and Handling
4.1 Risk Statements
R41
4.2 Safety Statements
S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:139.579g/mol
  • Molecular Formula:C10H12N4O4
  • Compound Is Canonicalized:True
  • Exact Mass:139.04
  • Monoisotopic Mass:139.04
  • Complexity:62.7
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:52.3A^2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADhgAYCCABABAAI AACQCAAAAAAAAAAAAICAAAACAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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