[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate

C15H19ClN4O4 — CID 59017604

IUPAC[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2c(Cl)nc(C)nc21)COC(C)=O
InChIInChI=1S/C15H19ClN4O4/c1-9-18-14(16)13-15(19-9)20(8-17-13)5-4-12(6-23-10(2)21)7-24-11(3)22/h8,12H,4-7H2,1-3H3
InChIKeyHDODQWQUAAVHJX-UHFFFAOYSA-N
MW354.79 g/mol
LogP1.92
Rot. Bonds7

About [2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate

[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate (PubChem CID 59017604) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate
PubChem CID59017604
Molecular FormulaC15H19ClN4O4
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Name[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2c(Cl)nc(C)nc21)COC(C)=O
InChIInChI=1S/C15H19ClN4O4/c1-9-18-14(16)13-15(19-9)20(8-17-13)5-4-12(6-23-10(2)21)7-24-11(3)22/h8,12H,4-7H2,1-3H3
InChIKeyHDODQWQUAAVHJX-UHFFFAOYSA-N
XLogP1.92
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate (CID 59017604) is [2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate is CC(=O)OCC(CCn1cnc2c(Cl)nc(C)nc21)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate?
The InChIKey is HDODQWQUAAVHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O4/c1-9-18-14(16)13-15(19-9)20(8-17-13)5-4-12(6-23-10(2)21)7-24-11(3)22/h8,12H,4-7H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate?
[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate has a molecular weight of 354.79 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate is sourced from PubChem (CID 59017604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).