Name: 2'-deoxy-5-methylcytidine 5'-monophosphate
SKU: 2498-41-1

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Basic Information

Molecular Structure:
CAS No.:	2498-41-1
Name:	2'-deoxy-5-methylcytidine 5'-monophosphate

Formula:	C₁₀H₁₆N₃O₇P
Molecular Weight:	321.227
Synonyms:	5-Methyldeoxycytidine monophosphate;5-Methyldeoxycytidylic acid;MethyldeoxyCMP;5-Methyl-2'-deoxycytidine 5'-monophosphate;2'-Deoxy-5-methylcytidine 5'-phosphate;5-Methyl dCMP;Cytidine,2'-deoxy-5-methyl-,5'-phosphate (6CI,7CI);Cytidine,2'-deoxy-5-methyl-,5'-(dihydrogen phosphate) (8CI);
EINECS:	219-690-1
Density:	1.91 g/cm³
Boiling Point:	624.9 °C at 760 mmHg
Flash Point:	331.7 °C
PSA:	166.94000
LogP:	-0.52720

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Specification

The 5'-Cytidylic acid,2'-deoxy-5-methyl-(9CI) with CAS registry number of 2498-41-1 is also called 5-Methyldeoxycytidine monophosphate. Its EINECS registry number is 219-690-1. The IUPAC name is 2'-Deoxy-5-methyl-5'-O-phosphonatocytidine. In addition, the formula is C₁₀H₁₆N₃O₇P and the molecular weight is 321.2237.

Physical properties about this chemical are: (1)ACD/LogP: -1.58; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -4.84; (4)ACD/LogD (pH 7.4): -5.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 108.94 Å²; (13)Index of Refraction: 1.717; (14)Molar Refractivity: 66.16 cm³; (15)Molar Volume: 167.8 cm³; (16)Polarizability: 26.22 ×10^-24cm³; (17)Surface Tension: 94.4 dyne/cm; (18)Density: 1.91 g/cm³; (19)Flash Point: 331.7 °C; (20)Enthalpy of Vaporization: 106.06 kJ/mol; (21)Boiling Point: 624.9 °C at 760 mmHg; (22)Vapour Pressure: 3.12E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)OC[C@H]2O[C@@H](N/1C(=O)/N=C(/N)\C(=C\1)C)C[C@@H]2O
(2)InChI: InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
(3)InChIKey: RGDVNLHBCKWZDA-XLPZGREQBO