4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 103188
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: Nc1nc(=O)n(cc1)C1CCC(CO)O1
• Canonical SMILES: Nc1ccn(c(=O)n1)C1CCC(O1)CO
• InChI: InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)
• InChIKey: WREGKURFCTUGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: cytidine, 2',3'-dideoxy-
• Synonyms: 2′,3′-Dideoxycytidine-2′,3′-3H; Dideoxycytidine-3H; DDC; 2',3'-DIDEOXYCYTIDINE

Database IDs

• CAS Number: 7481-89-2; 133525-08-3
• MDL Number: MFCD00083287
• PubChem SID: 162090695; 24893310
• PubChem CID: 5718

CALCULATED PROPERTIES

• Acid pKa: 14.673302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1882305
• LogD (pH = 7.4): -1.1882266
• Log P: -1.1882265
• Molar Refractivity: 52.2402 cm^3
• Polarizability: 20.097618 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: buffered aqueous solution
• Melting Point: 217°C

Safety Information

• Storage Condition: 0°C
• RTECS: HA3870000
• European Hazard Symbols: R; Toxic (T)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 61; R:45
• Safety Statements: 53-23-36/37/39-45; S:28-36/37/39-45-53
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Extent of Labeling: 40-60 Ci/mmol
• Usage: sufficient for 100 tests (when used with anti-dideoxycytidine (Sigma Product No. D1787) as described in the product data sheet)

DETAILS

MP Biomedicals - 02150878

Crystalline
Purity: 98%

Sigma Aldrich - D0914

Specificity
Tritiated (3H) dideoxycytidine is supplied ready-for-use in a double antibody radioimmunoassay. Contains less than 1 μCi of 3H-ddC in 10.5 ml.
Physical form
Solution in 0.1 M phosphate buffer, pH 7.4, containing 200 μg/ml rabbit IgG, protein stabilizers and 15 mM sodium azide.