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Cas Database

Name	2'-Deoxycytidine monohydrate	EINECS	213-454-1
CAS No.	951-77-9	Density	1.733 g/cm³
PSA	119.83000	LogP	-1.01690
Solubility	water: 50 mg/mL, clear, colorless	Melting Point	209-211 °C(lit.)
Formula	C₉H₁₃N₃O₄	Boiling Point	497.625 °C at 760 mmHg
Molecular Weight	227.22	Flash Point	254.754 °C
Transport Information	N/A	Appearance	white crystalline powder
Safety	24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Cytidine,deoxy- (6CI,7CI);1-(2-Deoxy-b-D-ribofuranosyl)cytosine;2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-b-D-erythro-pentofuranosyl)-;2'-Deoxycytidine;4-Amino-1-(2-deoxy-b-D-erythro-pentofuranosyl)-2(1H)-pyrimidinone;Cytosine deoxyribonucleoside;Cytosine deoxyriboside;Deoxycytidine;Deoxyribose cytidine;	Article Data	69

2'-Deoxycytidine monohydrate Synthetic route

: 78983-36-5
4-N-picolyl-2'-deoxycytidine

: 951-77-9
2'-Deoxycytidine

Conditions

Conditions	Yield
With ammonia In water at 20℃; for 0.5h;	100%

: 3992-42-5
2'-deoxycytidine monohydrochloride

: 951-77-9
2'-Deoxycytidine

Conditions

Conditions	Yield
With Amberlite A-26 (OH- form) In water for 0.5h; Ambient temperature;	99%
Multi-step reaction with 4 steps 1: pyridine 2: pyridine / 20 °C 3: 237 mg / water / methanol / 0.5 h 4: acetic acid / dioxane; H2O / 0.67 h / 20 °C / UV-irradiation View Scheme
Multi-step reaction with 4 steps 1: pyridine 2: pyridine / 20 °C 3: 325 mg / water / methanol / 0.5 h 4: acetic acid / dioxane; H2O / 0.33 h / 20 °C / UV-irradiation View Scheme
With triethylamine In methanol pH=7;

: 130197-82-9
4-O-(2,4,6-Trimethylphenyl)-2'-deoxyuridine

A: 951-78-0
2'-deoxyuridine

B: 951-77-9
2'-Deoxycytidine

Conditions

Conditions	Yield
With ammonium hydroxide at 65℃; for 2h;	A n/a B 98%

: 22882-02-6
4-methylamino-1-(β-D-2-deoxyribofuranosyl)pyrimidin-2(1H)-one

: 951-77-9
2'-Deoxycytidine

Conditions

Conditions	Yield
With manganese(IV) oxide; C17H20N4O9P(1-)*Na(1+); oxygen In water; acetonitrile at 20℃; under 760.051 Torr; for 7h; Irradiation; chemoselective reaction;	95%

: 65919-98-4
3',5'-di-O-acetyl-2'-deoxycytidine

: 951-77-9
2'-Deoxycytidine

Conditions

Conditions	Yield
With ammonia at 25℃;	93%
With ammonia In methanol at 25℃; for 24h; Yield given;

: N4-5'-O-di(triphenylmethyl)-2'-deoxycytidine

: 951-77-9
2'-Deoxycytidine

Conditions

Conditions	Yield
With ammonium cerium(IV) nitrate; silica gel In dichloromethane at 25℃; for 2h; detritylation;	90%

: C23H30BN3O8

: 951-77-9
2'-Deoxycytidine

Conditions

Conditions	Yield
With dihydrogen peroxide In aq. phosphate buffer; dimethyl sulfoxide at 20℃; for 0.333333h; pH=7.2;	88%

: 108584-99-2
6-(2-Deoxy-β-D-ribosyl)tetrazolo<1,5-c>pyrimidine-5(6H)-one

: 951-77-9
2'-Deoxycytidine

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In methanol for 50h;	86%

: 380887-00-3
2'-deoxy-4-N-acetylcytidine

: 7664-41-7
ammonia

: 951-77-9
2'-Deoxycytidine

Conditions

Conditions	Yield
In methanol	84.6%

: 4836-13-9
N4-benzoyl-2'-deoxycytidine

: 951-77-9
2'-Deoxycytidine

Conditions

Conditions	Yield
With ethylenediamine at 40℃; for 20h;	67%
With ethylenediamine; phenol at 40℃; for 20h; debenzoylation;	67%
With sodium hydroxide In methanol; water for 0.0333333h; microwave irradiation;

2'-Deoxycytidine monohydrate Consensus Reports

EPA Genetic Toxicology Program. Reported in EPA TSCA Inventory.

2'-Deoxycytidine monohydrate Specification

The Deoxycytidine, with the CAS registry number 951-77-9, has the IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one. And the molecular formula of the chemical is C₉H₁₃N₃O₄. It is a deoxyribonucleoside. And it is like cytidine, but with one oxygen atom removed. What's more, while dealing with this chemical, you should to avoid contacting with skin and eyes.

The physical properties of Deoxycytidine are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 3.543; (5)ACD/KOC (pH 7.4): 3.702; (6)#H bond acceptors: 7; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 108.38 Å²; (10)Index of Refraction: 1.72; (11)Molar Refractivity: 51.791 cm³; (12)Molar Volume: 131.129 cm³; (13)Polarizability: 20.532×10^-24cm³; (14)Surface Tension: 77.813 dyne/cm; (15)Density: 1.733 g/cm³; (16)Flash Point: 254.754 °C; (17)Enthalpy of Vaporization: 88.181 kJ/mol; (18)Boiling Point: 497.625 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
(2)InChI: InChI=1/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
(3)InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFBO

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