1,9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one

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1,9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one

Also known as:

Molecular Formula

C₁₀H₁₂N₄O₅

Molecular Weight

268.23 g/mol

InChI Key

UGQMRVRMYYASKQ-KQYNXXCUSA-N

1 2D Structure

1,9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

2.1.2 InChI

InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

2.1.3 InChI Key

UGQMRVRMYYASKQ-KQYNXXCUSA-N

2.1.4 Canonical SMILES

C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O

2.1.5 Isomeric SMILES

C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

2.2 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂N₄O₅
Molecular Weight	268.23 g/mol
XLogP3	-2.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	268.08076950 g/mol
Monoisotopic Mass	268.08076950 g/mol
Topological Polar Surface Area	129 A^2
Heavy Atom Count	19
Formal Charge	0
Complexity	405
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1