3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione

C21H28N4O3 — CID 45267186

IUPAC3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(CCCc3ccccc3)nc2n(CCCOC)c1=O
InChIInChI=1S/C21H28N4O3/c1-3-13-25-20(26)18-19(24(21(25)27)14-8-15-28-2)23-17(22-18)12-7-11-16-9-5-4-6-10-16/h4-6,9-10H,3,7-8,11-15H2,1-2H3,(H,22,23)
InChIKeySRNYIEUASJEHNI-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.51
Rot. Bonds10

About 3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione

3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione (PubChem CID 45267186) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
PubChem CID45267186
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(CCCc3ccccc3)nc2n(CCCOC)c1=O
InChIInChI=1S/C21H28N4O3/c1-3-13-25-20(26)18-19(24(21(25)27)14-8-15-28-2)23-17(22-18)12-7-11-16-9-5-4-6-10-16/h4-6,9-10H,3,7-8,11-15H2,1-2H3,(H,22,23)
InChIKeySRNYIEUASJEHNI-UHFFFAOYSA-N
XLogP2.51
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
CID 10435927
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
CID 82465103
8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465125
8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
CID 18449570
8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10453675
8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449552
8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449559
4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid
CID 163254787
1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione (CID 45267186) is 3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(CCCc3ccccc3)nc2n(CCCOC)c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione?
The InChIKey is SRNYIEUASJEHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-13-25-20(26)18-19(24(21(25)27)14-8-15-28-2)23-17(22-18)12-7-11-16-9-5-4-6-10-16/h4-6,9-10H,3,7-8,11-15H2,1-2H3,(H,22,23).
What are the key properties of 3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione?
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 45267186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).