2-amino-1-chloro-7H-purin-6-one;ethyl acetate

C9H12ClN5O3 — CID 87238739

IUPAC2-amino-1-chloro-7H-purin-6-one;ethyl acetate
SMILESCCOC(C)=O.Nc1nc2nc[nH]c2c(=O)n1Cl
InChIInChI=1S/C5H4ClN5O.C4H8O2/c6-11-4(12)2-3(9-1-8-2)10-5(11)7;1-3-6-4(2)5/h1H,(H2,7,10)(H,8,9);3H2,1-2H3
InChIKeyNDVKVGRWRNMQSA-UHFFFAOYSA-N
MW273.68 g/mol
LogP0.27
Rot. Bonds1

About 2-amino-1-chloro-7H-purin-6-one;ethyl acetate

2-amino-1-chloro-7H-purin-6-one;ethyl acetate (PubChem CID 87238739) has the molecular formula C9H12ClN5O3 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-amino-1-chloro-7H-purin-6-one;ethyl acetate.

Molecular Properties

Compound Name2-amino-1-chloro-7H-purin-6-one;ethyl acetate
PubChem CID87238739
Molecular FormulaC9H12ClN5O3
Molecular Weight273.68 g/mol
Exact Mass273.06
IUPAC Name2-amino-1-chloro-7H-purin-6-one;ethyl acetate
SMILESCCOC(C)=O.Nc1nc2nc[nH]c2c(=O)n1Cl
InChIInChI=1S/C5H4ClN5O.C4H8O2/c6-11-4(12)2-3(9-1-8-2)10-5(11)7;1-3-6-4(2)5/h1H,(H2,7,10)(H,8,9);3H2,1-2H3
InChIKeyNDVKVGRWRNMQSA-UHFFFAOYSA-N
XLogP0.27
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-chloro-7H-purin-6-one;ethyl acetate?
The IUPAC name of 2-amino-1-chloro-7H-purin-6-one;ethyl acetate (CID 87238739) is 2-amino-1-chloro-7H-purin-6-one;ethyl acetate.
What is the SMILES notation for 2-amino-1-chloro-7H-purin-6-one;ethyl acetate?
The canonical SMILES for 2-amino-1-chloro-7H-purin-6-one;ethyl acetate is CCOC(C)=O.Nc1nc2nc[nH]c2c(=O)n1Cl.
What is the InChIKey of 2-amino-1-chloro-7H-purin-6-one;ethyl acetate?
The InChIKey is NDVKVGRWRNMQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN5O.C4H8O2/c6-11-4(12)2-3(9-1-8-2)10-5(11)7;1-3-6-4(2)5/h1H,(H2,7,10)(H,8,9);3H2,1-2H3.
What are the key properties of 2-amino-1-chloro-7H-purin-6-one;ethyl acetate?
2-amino-1-chloro-7H-purin-6-one;ethyl acetate has a molecular weight of 273.68 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-chloro-7H-purin-6-one;ethyl acetate is sourced from PubChem (CID 87238739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).