CID 69349199

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₃H₂₅ClN₆O₆

Molecular Weight

396.83 g/mol

InChI Key

QMVFKSCLPIIINF-CZDIJEQGSA-N

1 2D Structure

CID 69349199

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;dihydrate;hydrochloride

2.1.2 InChI

InChI=1S/C13H20N6O4.ClH.2H2O/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;;;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H;2*1H2/t8-;;;/m0.../s1

2.1.3 InChI Key

QMVFKSCLPIIINF-CZDIJEQGSA-N

2.1.4 Canonical SMILES

CC(C)C(C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N.O.O.Cl

2.1.5 Isomeric SMILES

CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N.O.O.Cl

2.2 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₅ClN₆O₆
Molecular Weight	396.83 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	396.1524102 g/mol
Monoisotopic Mass	396.1524102 g/mol
Topological Polar Surface Area	149 A^2
Heavy Atom Count	26
Formal Charge	0
Complexity	483
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4