CAS 86357-14-4 manufacturers and suppliers on PharmaCompass

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Also known as:
Molecular Formula
C15H19N5O7
Molecular Weight
381.34  g/mol
InChI Key
PEZKHGVZZSQDPY-UHFFFAOYSA-N

CAS 86357-14-4
1 2D Structure

CAS 86357-14-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[2-[(2-acetamido-6-oxo-3H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate
2.1.2 InChI
InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)
2.1.3 InChI Key
PEZKHGVZZSQDPY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)COC(COC(=O)C)COC(=O)C
2.1.5 Isomeric SMILES
CC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)COC(COC(=O)C)COC(=O)C
2.2 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 381.34 g/mol
Molecular Formula C15H19N5O7
XLogP3-0.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass381.12844796 g/mol
Monoisotopic Mass381.12844796 g/mol
Topological Polar Surface Area150 A^2
Heavy Atom Count27
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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