8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

C20H23N7O3 — CID 664195

IUPAC8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2CCOc1ccccc1
InChIInChI=1S/C20H23N7O3/c1-25-17-16(18(28)24-20(25)29)27(12-13-30-15-6-3-2-4-7-15)19(23-17)22-8-5-10-26-11-9-21-14-26/h2-4,6-7,9,11,14H,5,8,10,12-13H2,1H3,(H,22,23)(H,24,28,29)
InChIKeyAZYYVCWBPKIMLE-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.20
Rot. Bonds9

About 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 664195) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID664195
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2CCOc1ccccc1
InChIInChI=1S/C20H23N7O3/c1-25-17-16(18(28)24-20(25)29)27(12-13-30-15-6-3-2-4-7-15)19(23-17)22-8-5-10-26-11-9-21-14-26/h2-4,6-7,9,11,14H,5,8,10,12-13H2,1H3,(H,22,23)(H,24,28,29)
InChIKeyAZYYVCWBPKIMLE-UHFFFAOYSA-N
XLogP1.20
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 664195) is 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2CCOc1ccccc1.
What is the InChIKey of 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is AZYYVCWBPKIMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-25-17-16(18(28)24-20(25)29)27(12-13-30-15-6-3-2-4-7-15)19(23-17)22-8-5-10-26-11-9-21-14-26/h2-4,6-7,9,11,14H,5,8,10,12-13H2,1H3,(H,22,23)(H,24,28,29).
What are the key properties of 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 409.45 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 664195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).