2'-Deoxycytidine monohydrate

• CAS: 951-77-9
• Catalog Number: ACM951779
• Category: Other Products
• Molecular Weight: 227.22
• Molecular Formula: C9H13N3O4
• Synonyms: 2-Deoxycystidine
• IUPAC Name: 4-Amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• Canonical SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
• InChI: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
• InChI Key: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
• Boiling Point: 368.93 °C
• Melting Point: 209-211 °C(lit.)
• Flash Point: 254.8 °C
• Density: 1.3171 g/cm³
• Solubility: Soluble in water, DMSO
• Appearance: White powder crystalline
• Storage: -20 °C
• Complexity: 355
• EC Number: 213-454-1
• Exact Mass: 227.09060590
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O
• Monoisotopic Mass: 227.09060590
• pKa: 14.03±0.60(Predicted)
• Safety Description: S24/25
• Stability: Stable under normal temperatures and pressures.
• Topological Polar Surface Area: 108 Ų
• WGK Germany: 3

Synthetic Use

Downstream Synthesis Route 1

• 3226-65-1
• 951-77-9

• 838-07-3

Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 1, p. 260 - 265

Downstream Synthesis Route 2

• 67-68-5
• 951-77-9

• 838-07-3

Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 1, p. 260 - 265

Downstream Synthesis Route 3

• 951-77-9

• 1022-79-3

Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 5, p. 1007 - 1013

Downstream Synthesis Route 4

• 951-77-9

• 2641-80-7

Reference: [1]Journal of Biological Chemistry,1957,vol. 228,p. 601,605,606
[2]Acta Chemica Scandinavica (1947),1957,vol. 11,p. 1081
[3]Patent: US2014/206639,2014,A1 .Location in patent: Paragraph 0154

Downstream Synthesis Route 5

• 951-77-9

• 951-78-0

Reference: [1]Patent: WO2016/146808,2016,A1 .Location in patent: Page/Page column 29

Downstream Synthesis Route 6

• 951-77-9

• 32387-56-7

Reference: [1]Synthesis,2009,p. 3957 - 3962

* For details of the synthesis route, please refer to the original source to ensure accuracy.