[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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Related Compounds

methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate
CID 169440387
[2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate
CID 15162788
[4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 67947814
2-(2-aminopurin-9-yl)ethanol;ethane
CID 142975458
9-propylpurin-2-amine
CID 58755499
[(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate
CID 66776165
2-[2-(2-aminopurin-9-yl)-1,1,2,2-tetradeuterioethyl]propane-1,3-diol
CID 162641502
triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate
CID 15277619
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate
CID 59017604
3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate
CID 70488393
[(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate
CID 54018257

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).