1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile

2.1.2 InChI

InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)

2.1.3 InChI Key

DCYBPMFXJCWXNB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)C#N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Dfp-10917

2.2.2 Depositor-Supplied Synonyms

1. Dfp-10917

2. Schembl20459902

3. Sb18699

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂N₄O₄
Molecular Weight	252.23 g/mol
XLogP3	-2.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	252.08585488 g/mol
Monoisotopic Mass	252.08585488 g/mol
Topological Polar Surface Area	132 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	466
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

DFP-10917