[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate

C12H17N5O4 — CID 135407167

IUPAC[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate
SMILESCC(=O)OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H17N5O4/c1-7(19)21-5-8(4-18)2-3-17-6-14-9-10(17)15-12(13)16-11(9)20/h6,8,18H,2-5H2,1H3,(H3,13,15,16,20)
InChIKeyUBPBRZXGEFQVAT-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.74
Rot. Bonds6

About [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate (PubChem CID 135407167) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate
PubChem CID135407167
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate
SMILESCC(=O)OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H17N5O4/c1-7(19)21-5-8(4-18)2-3-17-6-14-9-10(17)15-12(13)16-11(9)20/h6,8,18H,2-5H2,1H3,(H3,13,15,16,20)
InChIKeyUBPBRZXGEFQVAT-UHFFFAOYSA-N
XLogP-0.74
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate?
The IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate (CID 135407167) is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate?
The canonical SMILES for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate is CC(=O)OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate?
The InChIKey is UBPBRZXGEFQVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-7(19)21-5-8(4-18)2-3-17-6-14-9-10(17)15-12(13)16-11(9)20/h6,8,18H,2-5H2,1H3,(H3,13,15,16,20).
What are the key properties of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate?
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate has a molecular weight of 295.30 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate is sourced from PubChem (CID 135407167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).