2-Deoxycytidine

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₉H₁₃N₃O₄

Molecular Weight

227.22 g/mol

InChI Key

CKTSBUTUHBMZGZ-OHEWIBQUSA-N

1 2D Structure

2-Deoxycytidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-1-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

2.1.2 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

2.1.3 InChI Key

CKTSBUTUHBMZGZ-OHEWIBQUSA-N

2.1.4 Canonical SMILES

C1C(C(OC1N2C=CC(=NC2=O)N)CO)O

2.1.5 Isomeric SMILES

C1[C@@H](C(O[C@H]1N2C=CC(=NC2=O)N)CO)O

2.2 Create Date

2010-03-14

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₃N₃O₄
Molecular Weight	227.22 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	227.09060590 g/mol
Monoisotopic Mass	227.09060590 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	355
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1