1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one

2.1.2 InChI

InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1

2.1.3 InChI Key

FNKQXYHWGSIFBK-RPDRRWSUSA-N

2.1.4 Canonical SMILES

CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O

2.1.5 Isomeric SMILES

C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O

2.2 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₅N₅O₃
Molecular Weight	241.25 g/mol
XLogP3	-1.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	241.11748936 g/mol
Monoisotopic Mass	241.11748936 g/mol
Topological Polar Surface Area	132 A^2
Heavy Atom Count	17
Formal Charge	0
Complexity	405
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Dapropterin