[4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate

C12H16ClN5O3 — CID 3010829

IUPAC[4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate
SMILESCC(=O)OCC(CO)CCn1cnc2nc(N)nc(Cl)c21
InChIInChI=1S/C12H16ClN5O3/c1-7(20)21-5-8(4-19)2-3-18-6-15-11-9(18)10(13)16-12(14)17-11/h6,8,19H,2-5H2,1H3,(H2,14,16,17)
InChIKeyRNXFMJWUBWEAFK-UHFFFAOYSA-N
MW313.75 g/mol
LogP0.62
Rot. Bonds6

About [4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate

[4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate (PubChem CID 3010829) has the molecular formula C12H16ClN5O3 and a molecular weight of 313.75 g/mol. Its IUPAC name is [4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate.

Molecular Properties

Compound Name[4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate
PubChem CID3010829
Molecular FormulaC12H16ClN5O3
Molecular Weight313.75 g/mol
Exact Mass313.09
IUPAC Name[4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate
SMILESCC(=O)OCC(CO)CCn1cnc2nc(N)nc(Cl)c21
InChIInChI=1S/C12H16ClN5O3/c1-7(20)21-5-8(4-19)2-3-18-6-15-11-9(18)10(13)16-12(14)17-11/h6,8,19H,2-5H2,1H3,(H2,14,16,17)
InChIKeyRNXFMJWUBWEAFK-UHFFFAOYSA-N
XLogP0.62
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Famciclovir
CID 3324
Desacetyl Famciclovir
CID 10039252
2-Amino-9-(4-butyryloxy-3-hydroxymethylbut-1-yl)purine
CID 13883193
1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate
CID 9949313
2-(2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diol
CID 11425738
6-Chloro famciclovir
CID 10155164
2-((2,6-Dichloro-9H-purin-9-yl)methoxy)ethyl acetate
CID 387666
2,2-Dimethyl-propionic acid 3-(2-chloro-6-methylaminopurin-9-YL)-2-(2,2-dimethyl-propionyloxymethyl)-propyl ester
CID 10071919
Ethyl 2,6-dichloro-9H-purine-9-acetate
CID 58102459
Ethyl 2-(2,6-dichloropurin-7-yl)acetate
CID 86302595
9-((2-Acetoxyethoxy)methyl)-6-chloropurine
CID 512655
Ethyl 2-(6-chloropurin-9-yl)acetate
CID 233886

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate?
The IUPAC name of [4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate (CID 3010829) is [4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate.
What is the SMILES notation for [4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate?
The canonical SMILES for [4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate is CC(=O)OCC(CO)CCn1cnc2nc(N)nc(Cl)c21.
What is the InChIKey of [4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate?
The InChIKey is RNXFMJWUBWEAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O3/c1-7(20)21-5-8(4-19)2-3-18-6-15-11-9(18)10(13)16-12(14)17-11/h6,8,19H,2-5H2,1H3,(H2,14,16,17).
What are the key properties of [4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate?
[4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate has a molecular weight of 313.75 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate is sourced from PubChem (CID 3010829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).