8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione

C20H27N5O4 — CID 10453675

IUPAC8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(CCCCCN3C(=O)C=CC3=O)nc2n(CCC)c1=O
InChIInChI=1S/C20H27N5O4/c1-3-11-24-18-17(19(28)25(12-4-2)20(24)29)21-14(22-18)8-6-5-7-13-23-15(26)9-10-16(23)27/h9-10H,3-8,11-13H2,1-2H3,(H,21,22)
InChIKeyCXPODJOZEZYXFM-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.34
Rot. Bonds10

About 8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 10453675) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID10453675
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(CCCCCN3C(=O)C=CC3=O)nc2n(CCC)c1=O
InChIInChI=1S/C20H27N5O4/c1-3-11-24-18-17(19(28)25(12-4-2)20(24)29)21-14(22-18)8-6-5-7-13-23-15(26)9-10-16(23)27/h9-10H,3-8,11-13H2,1-2H3,(H,21,22)
InChIKeyCXPODJOZEZYXFM-UHFFFAOYSA-N
XLogP1.34
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 10453675) is 8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(CCCCCN3C(=O)C=CC3=O)nc2n(CCC)c1=O.
What is the InChIKey of 8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is CXPODJOZEZYXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-3-11-24-18-17(19(28)25(12-4-2)20(24)29)21-14(22-18)8-6-5-7-13-23-15(26)9-10-16(23)27/h9-10H,3-8,11-13H2,1-2H3,(H,21,22).
What are the key properties of 8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 401.47 g/mol, XLogP of 1.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 10453675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).