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Esterified Compound Impurity G

CAT: 1596-AR-A01372-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01372-02Size:25 Units
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CAS Number
172529-93-0
Synonyms
Dimethyl 2- (2- (2-amino-6-chloro-9H-purin-9-yl) ethyl) malonate; DIMETHYL [2- (2-AMINO-6-CHLORO-9H-PURIN-9-YL) ETHYL]MALONATE; [2- (2-Amino-6-chloro-9H-purin-9-yl) ethyl]propanedioic acid dimethyl ester; Dimethyl [2- (2-amino-6-chloro-9H-purin-9-yl) ethyl]propanedioate; dimethyl 2-[2- (2-amino-6-chloropurin-9-yl) ethyl]malonate; dimethyl 2-[2- (2-amino-6-chloropurin-9-yl) ethyl]propanedioate
Molecular Formula
C12H14ClN5O4
Molecular Weight
327.73
API Name
Acyclovir

Chemical Information

1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate
CAS Number172529-93-0
PubChem CID9949313
IUPAC Namedimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]propanedioate
Molecular FormulaC12H14ClN5O4
Molecular Weight327.72
XLogP0.9
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count22
Formal Charge0
Complexity410
SMILES
COC(=O)C(CCN1C=NC2=C1N=C(N=C2Cl)N)C(=O)OC
InChI
InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)
InChIKey
SALNWJHEVGXTER-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate
CAS: 172529-93-0
CID: 9949313
Formula: C12H14ClN5O4
MW: 327.72
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.72
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass327.0734316
Monoisotopic Mass327.0734316
Topological Polar Surface Area122 Ų
Heavy Atom Count22
Formal Charge0
Complexity410
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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