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Basic Information
CAS No.: 31088-06-9
Name: 5'-palmitoyl cytarabine
Molecular Structure:
Molecular Structure of 31088-06-9 (5'-palmitoyl cytarabine)
Formula: C25H43 N3 O6
Molecular Weight: 481.633
Synonyms: Cytosine,1-b-D-arabinofuranosyl-,5'-palmitate (8CI); Palmitic acid, 5'-ester with 1-b-D-arabinofuranosylcytosine (8CI); 1-b-D-Arabinofuranosylcytosine5'-palmitate; 1-b-D-Arabinofuranosylcytosine5'-palmitoyl ester; 5'-O-Palmitoyl-1-b-D-arabinofuranosylcytosine; 5'-O-Palmitoyl-ara-C;Arabinosyl cytosine palmitate; Aracytidine 5'-palmitate; CP 4093; NSC 135,962;NSC 135962; Palm O-ara-C; Palmitoyl cytarabine
Density: 1.23g/cm3
Boiling Point: 634.1°Cat760mmHg
Flash Point: 337.3°C
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx.
PSA: 136.90000
LogP: 4.05040
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Chemistry

Product Name: 5'-Palmitoyl cytarabine (CAS NO.31088-06-9)


Molecular Formula: C25H43N3O6
Molecular Weight: 481.71g/mol
Mol File: 31088-06-9.mol
Boiling point: 634.1 °C at 760 mmHg
Flash Point: 337.3 °C
Density: 1.23 g/cm3
Surface Tension: 47 dyne/cm
Enthalpy of Vaporization: 107.41 kJ/mol
Vapour Pressure: 9.53E-19 mmHg at 25°C
XLogP3-AA: 5.6
H-Bond Donor: 3
H-Bond Acceptor: 7
Structure Descriptors of 5'-Palmitoyl cytarabine (CAS NO.31088-06-9):
  IUPAC Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
  Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
  Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
  InChI: InChI=1S/C25H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(29)33-18-19-22(30)23(31)24(34-19)28-17-16-20(26)27-25(28)32/h16-17,19,22-24,30-31H,2-15,18H2,1H3,(H2,26,27,32)/t19-,22-,23+,24-/m1/s1 
  InChIKey: SHBAKEKBTCPUFI-OUJCMCIWSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 155mg/kg (155mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program.

Safety Profile

A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx.

Specification

 5'-Palmitoyl cytarabine , its CAS NO. is 31088-06-9, the synonyms are 1-beta-D-Arabinofuranosylcytosine 5'-palmitate ; 1-beta-D-Arabinofuranosylcytosine 5'-palmitoyl ester ; 4-Amino-1-(5-O-(1-oxohexadecyl)-beta-D-arabinofuranosyl)-
2(1H)-pyrimidinone ; AI3-62073 ; Arabinosyl cytosine palmitate ; Aracytidine 5'-palmitate ; Cytosine, 1-beta-D-arabinofuranosyl-, 5'-palmitate ; NSC 135962 ; P-Ara-C ; Palm O-ara-C ; Palmitic acid, 5'-ester with 1-beta-D-
arabinofuranosylcytosine ; Palmitoyl cytarabine ; Palmo-Ara-C ; 2(1H)-Pyrimidinone, 4-amino-1-(5-O-(1-oxohexadecyl)-beta-D-arabinofuranosyl)- ; 4-Amino-1-(5-O-(1-oxohexadecyl)-beta-D-arabinofuranosyl)-2-(1H)-pyrimidinone ; Cytosine, 1-beta-D-arabinofuranosyl-, 5'-palmitate (8CI) .