[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate

C12H17N5O3 — CID 10039252

IUPAC[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate
SMILESCC(=O)OCC(CO)CCn1cnc2cnc(N)nc21
InChIInChI=1S/C12H17N5O3/c1-8(19)20-6-9(5-18)2-3-17-7-15-10-4-14-12(13)16-11(10)17/h4,7,9,18H,2-3,5-6H2,1H3,(H2,13,14,16)
InChIKeyOUMGIMAEASXOJH-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.03
Rot. Bonds6

About [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate

[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate (PubChem CID 10039252) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate.

Molecular Properties

Compound Name[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate
PubChem CID10039252
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate
SMILESCC(=O)OCC(CO)CCn1cnc2cnc(N)nc21
InChIInChI=1S/C12H17N5O3/c1-8(19)20-6-9(5-18)2-3-17-7-15-10-4-14-12(13)16-11(10)17/h4,7,9,18H,2-3,5-6H2,1H3,(H2,13,14,16)
InChIKeyOUMGIMAEASXOJH-UHFFFAOYSA-N
XLogP-0.03
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate?
The IUPAC name of [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate (CID 10039252) is [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate.
What is the SMILES notation for [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate?
The canonical SMILES for [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate is CC(=O)OCC(CO)CCn1cnc2cnc(N)nc21.
What is the InChIKey of [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate?
The InChIKey is OUMGIMAEASXOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-8(19)20-6-9(5-18)2-3-17-7-15-10-4-14-12(13)16-11(10)17/h4,7,9,18H,2-3,5-6H2,1H3,(H2,13,14,16).
What are the key properties of [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate?
[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate has a molecular weight of 279.30 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate is sourced from PubChem (CID 10039252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).