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Home> Encyclopedia > Hot Product Listed 5   > 5'-Cytidylic acid,mono[2,3-bis[(1-oxohexadecyl)oxy]propyl] ester, (R)- (9CI)
24936-38-7 structure

5'-Cytidylic acid,mono[2,3-bis[(1-oxohexadecyl)oxy]propyl] ester, (R)- (9CI)

Iupac Name:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CAS No.:24936-38-7
Molecular Weight:671.406
Molecular Formula:C10H14N5O8P (isomer)
Names and Identifiers
Synonyms

[(2r)-3-[[(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate 5’-phosphatidylcytidine 5'-o-[{[(2r)-2,3-bis(hexadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]cytidine 5'-phosphatidylcytidine AC1L4YYB

Inchi
InChI=1S/C10H14N5O7P.C9H13N2O9P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,10-;4-,6-,7-,8-/m11/s1
InChkey
VGQHQOKIMNKUEF-ZLOOHWKQSA-N
Canonical Smiles
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Isomers Smiles
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O.C1=NC2=C(C
(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
Properties
Density
1.226
Vapour
6.7E-27mmHg at 25°C
Flash Point
284.4°C
Safety and Handling
Safety Statements
A poison by intraperitoneal route. Moderately toxic by ingestion. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and POx.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:671.406g/mol
  • Molecular Formula:C10H14N5O8P
  • Compound Is Canonicalized:True
  • Exact Mass:671.099
  • Monoisotopic Mass:671.099
  • Complexity:998
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:10
  • Hydrogen Bond Acceptor Count:20
  • Topological Polar Surface Area:352A^2
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:8
  • 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: AAADceB7vgMAAAAAAAAAAAAAAAAAAWJEgAAsQAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L/MFxCo QSd3dICAgC0REqAJUCAoVFCDWAJAyEAeRAgPFyLTAODwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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