methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate

C15H20N4O4 — CID 174295382

IUPACmethyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate
SMILESCOC(=O)CCCn1c(=O)[nH]c(=O)c2[nH]c(C3CCCC3)nc21
InChIInChI=1S/C15H20N4O4/c1-23-10(20)7-4-8-19-13-11(14(21)18-15(19)22)16-12(17-13)9-5-2-3-6-9/h9H,2-8H2,1H3,(H,16,17)(H,18,21,22)
InChIKeySXTJUUPMEGNUNA-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.02
Rot. Bonds5

About methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate

methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate (PubChem CID 174295382) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate
PubChem CID174295382
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Namemethyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate
SMILESCOC(=O)CCCn1c(=O)[nH]c(=O)c2[nH]c(C3CCCC3)nc21
InChIInChI=1S/C15H20N4O4/c1-23-10(20)7-4-8-19-13-11(14(21)18-15(19)22)16-12(17-13)9-5-2-3-6-9/h9H,2-8H2,1H3,(H,16,17)(H,18,21,22)
InChIKeySXTJUUPMEGNUNA-UHFFFAOYSA-N
XLogP1.02
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate?
The IUPAC name of methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate (CID 174295382) is methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate.
What is the SMILES notation for methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate?
The canonical SMILES for methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate is COC(=O)CCCn1c(=O)[nH]c(=O)c2[nH]c(C3CCCC3)nc21.
What is the InChIKey of methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate?
The InChIKey is SXTJUUPMEGNUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-23-10(20)7-4-8-19-13-11(14(21)18-15(19)22)16-12(17-13)9-5-2-3-6-9/h9H,2-8H2,1H3,(H,16,17)(H,18,21,22).
What are the key properties of methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate?
methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate has a molecular weight of 320.35 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate is sourced from PubChem (CID 174295382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).