1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione

C16H22N6O4 — CID 25072080

IUPAC1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN3C(=O)CCC3=O)c2n1
InChIInChI=1S/C16H22N6O4/c1-2-3-9-26-15-19-13(17)12-14(20-15)22(16(25)18-12)8-4-7-21-10(23)5-6-11(21)24/h2-9H2,1H3,(H,18,25)(H2,17,19,20)
InChIKeyJVOHICCBACWOOI-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.42
Rot. Bonds8

About 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione

1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione (PubChem CID 25072080) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
PubChem CID25072080
Molecular FormulaC16H22N6O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN3C(=O)CCC3=O)c2n1
InChIInChI=1S/C16H22N6O4/c1-2-3-9-26-15-19-13(17)12-14(20-15)22(16(25)18-12)8-4-7-21-10(23)5-6-11(21)24/h2-9H2,1H3,(H,18,25)(H2,17,19,20)
InChIKeyJVOHICCBACWOOI-UHFFFAOYSA-N
XLogP0.42
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
CID 67234171
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one
CID 68610854
6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
CID 25026555
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione (CID 25072080) is 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN3C(=O)CCC3=O)c2n1.
What is the InChIKey of 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione?
The InChIKey is JVOHICCBACWOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4/c1-2-3-9-26-15-19-13(17)12-14(20-15)22(16(25)18-12)8-4-7-21-10(23)5-6-11(21)24/h2-9H2,1H3,(H,18,25)(H2,17,19,20).
What are the key properties of 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione?
1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione has a molecular weight of 362.39 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 25072080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).