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

C14H19N5O5 — CID 135428158

IUPAC[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(C)=O
InChIInChI=1S/C14H19N5O5/c1-8(20)23-5-10(6-24-9(2)21)3-4-19-7-16-11-12(19)17-14(15)18-13(11)22/h7,10H,3-6H2,1-2H3,(H3,15,17,18,22)
InChIKeyKQURMIWGELPUHQ-UHFFFAOYSA-N
MW337.34 g/mol
LogP-0.17
Rot. Bonds7

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

[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate (PubChem CID 135428158) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
PubChem CID135428158
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC Name[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(C)=O
InChIInChI=1S/C14H19N5O5/c1-8(20)23-5-10(6-24-9(2)21)3-4-19-7-16-11-12(19)17-14(15)18-13(11)22/h7,10H,3-6H2,1-2H3,(H3,15,17,18,22)
InChIKeyKQURMIWGELPUHQ-UHFFFAOYSA-N
XLogP-0.17
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
CID 142626759
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride
CID 142626733
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
[2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate
CID 15162788
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate
CID 59017604
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 140503718

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate (CID 135428158) is [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate is CC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate?
The InChIKey is KQURMIWGELPUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O5/c1-8(20)23-5-10(6-24-9(2)21)3-4-19-7-16-11-12(19)17-14(15)18-13(11)22/h7,10H,3-6H2,1-2H3,(H3,15,17,18,22).
What are the key properties of [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate?
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate has a molecular weight of 337.34 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate is sourced from PubChem (CID 135428158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).