1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

2.1.3 InChI Key

NYHBQMYGNKIUIF-UUOKFMHZSA-N

2.1.4 Canonical SMILES

C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N

2.1.5 Isomeric SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N

2.2 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃N₅O₅
Molecular Weight	283.24 g/mol
XLogP3	-2.7
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	283.09166853 g/mol
Monoisotopic Mass	283.09166853 g/mol
Topological Polar Surface Area	155 A^2
Heavy Atom Count	20
Formal Charge	0
Complexity	446
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

Guanosine