EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 Listed Suppliers

1 API Suppliers
1 Listed Suppliers

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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