1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 295207
• Molecular Formular: C10H14N2O5
• Molecular Mass: 242.22856
• Monoisotopic Mass: 242.09027156
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]1CC([C@H](O1)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](CC1O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6?,7-,8-/m1/s1
• InChIKey: IQFYYKKMVGJFEH-SPDVFEMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: Thymidine; 胸苷

Database IDs

• CAS Number: 50-89-5
• EC Number: 200-070-4
• MDL Number: MFCD00006537
• Beilstein Number: 89285
• Merck Index: 149397
• PubChem SID: 180680738
• PubChem CID: 451756

CALCULATED PROPERTIES

• Acid pKa: 9.960277
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1190685
• LogD (pH = 7.4): -1.1202337
• Log P: -1.1190536
• Molar Refractivity: 55.412 cm^3
• Polarizability: 22.001661 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190°C
• Optical Rotation: +19 (c=1 in water)

Safety Information

• RTECS: XP2071000
• TSCA Listed: 是

Product Information

• Purity: 99%