[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate

C17H25N5O6 — CID 135459823

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate
SMILESCCCC(=O)OCC(COC(=O)CCC)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H25N5O6/c1-3-5-12(23)26-7-11(8-27-13(24)6-4-2)28-10-22-9-19-14-15(22)20-17(18)21-16(14)25/h9,11H,3-8,10H2,1-2H3,(H3,18,20,21,25)
InChIKeyCMRKKYSEZYTYFG-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.73
Rot. Bonds11

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate (PubChem CID 135459823) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate
PubChem CID135459823
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate
SMILESCCCC(=O)OCC(COC(=O)CCC)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H25N5O6/c1-3-5-12(23)26-7-11(8-27-13(24)6-4-2)28-10-22-9-19-14-15(22)20-17(18)21-16(14)25/h9,11H,3-8,10H2,1-2H3,(H3,18,20,21,25)
InChIKeyCMRKKYSEZYTYFG-UHFFFAOYSA-N
XLogP0.73
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate (CID 135459823) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate is CCCC(=O)OCC(COC(=O)CCC)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate?
The InChIKey is CMRKKYSEZYTYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O6/c1-3-5-12(23)26-7-11(8-27-13(24)6-4-2)28-10-22-9-19-14-15(22)20-17(18)21-16(14)25/h9,11H,3-8,10H2,1-2H3,(H3,18,20,21,25).
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate has a molecular weight of 395.42 g/mol, XLogP of 0.73, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate is sourced from PubChem (CID 135459823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).