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2D Structure
Also known as:
Molecular Formula
C9H17Cl2N5O3
Molecular Weight
314.17  g/mol
InChI Key
RKSUYBCOVNCALL-NTVURLEBSA-N

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;dihydrochloride
2.1.2 InChI
InChI=1S/C9H15N5O3.2ClH/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);2*1H/t3-,4+,6-;;/m0../s1
2.1.3 InChI Key
RKSUYBCOVNCALL-NTVURLEBSA-N
2.1.4 Canonical SMILES
CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O.Cl.Cl
2.1.5 Isomeric SMILES
C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O.Cl.Cl
2.2 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 314.17 g/mol
Molecular Formula C9H17Cl2N5O3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass313.0708448 g/mol
Monoisotopic Mass313.0708448 g/mol
Topological Polar Surface Area132 A^2
Heavy Atom Count19
Formal Charge0
Complexity405
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3