bis(4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one); sulfuric acid

• ChemBase ID: 103150
• Molecular Formular: C18H28N6O14S
• Molecular Mass: 584.51172
• Monoisotopic Mass: 584.13842061
• SMILES: Nc1nc(=O)n(cc1)C1OC(CO)C(O)C1O.Nc1nc(=O)n(cc1)C1OC(CO)C(O)C1O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OCC1OC(C(C1O)O)n1ccc(nc1=O)N.OCC1OC(C(C1O)O)n1ccc(nc1=O)N
• InChI: InChI=1S/2C9H13N3O5.H2O4S/c2*10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;1-5(2,3)4/h2*1-2,4,6-8,13-15H,3H2,(H2,10,11,16);(H2,1,2,3,4)
• InChIKey: LXAAYEPISPEVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one); sulfuric acid
• IUPAC Traditional name: bis(cytidine); sulfuric acid
• Synonyms: Cytosine β-D-riboside; CYTIDINE HEMISULFATE SALT

Database IDs

• CAS Number: 32747-18-5
• EC Number: 251-191-4
• PubChem SID: 162103264
• PubChem CID: 44134646

CALCULATED PROPERTIES

• Acid pKa: 12.553241
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.7975256
• LogD (pH = 7.4): -2.7975204
• Log P: -2.7975173
• Molar Refractivity: 54.5448 cm^3
• Polarizability: 21.48729 Å^3
• Polar Surface Area: 128.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02150752

Hemisulfate Salt
White crystalline powder
Purity: min. 98%