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

C16H23N5O5 — CID 135508912

IUPAC[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate
SMILESCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)CC
InChIInChI=1S/C16H23N5O5/c1-3-11(22)25-7-10(8-26-12(23)4-2)5-6-21-9-18-13-14(21)19-16(17)20-15(13)24/h9-10H,3-8H2,1-2H3,(H3,17,19,20,24)
InChIKeyJYUXQFDQWDUVLS-UHFFFAOYSA-N
MW365.39 g/mol
LogP0.61
Rot. Bonds9

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

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate (PubChem CID 135508912) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate
PubChem CID135508912
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate
SMILESCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)CC
InChIInChI=1S/C16H23N5O5/c1-3-11(22)25-7-10(8-26-12(23)4-2)5-6-21-9-18-13-14(21)19-16(17)20-15(13)24/h9-10H,3-8H2,1-2H3,(H3,17,19,20,24)
InChIKeyJYUXQFDQWDUVLS-UHFFFAOYSA-N
XLogP0.61
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate?
The IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate (CID 135508912) is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate?
The canonical SMILES for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate is CCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)CC.
What is the InChIKey of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate?
The InChIKey is JYUXQFDQWDUVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-3-11(22)25-7-10(8-26-12(23)4-2)5-6-21-9-18-13-14(21)19-16(17)20-15(13)24/h9-10H,3-8H2,1-2H3,(H3,17,19,20,24).
What are the key properties of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate?
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate has a molecular weight of 365.39 g/mol, XLogP of 0.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate is sourced from PubChem (CID 135508912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).