Penciclovir

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₀H₁₅N₅O₃

Molecular Weight

253.26 g/mol

InChI Key

JNTOCHDNEULJHD-UHFFFAOYSA-N

1 2D Structure

Penciclovir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one

2.1.2 InChI

InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

2.1.3 InChI Key

JNTOCHDNEULJHD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N

2.1.5 Isomeric SMILES

C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N

2.2 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₅N₅O₃
Molecular Weight	253.26 g/mol
XLogP3	-1.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	253.11748936 g/mol
Monoisotopic Mass	253.11748936 g/mol
Topological Polar Surface Area	126 A^2
Heavy Atom Count	18
Formal Charge	0
Complexity	344
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1