7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione

C14H19N7O3 — CID 3729775

IUPAC7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2CCO
InChIInChI=1S/C14H19N7O3/c1-19-11-10(12(23)18-14(19)24)21(7-8-22)13(17-11)16-3-2-5-20-6-4-15-9-20/h4,6,9,22H,2-3,5,7-8H2,1H3,(H,16,17)(H,18,23,24)
InChIKeyIMZLJFTYMAIIEX-UHFFFAOYSA-N
MW333.35 g/mol
LogP-0.89
Rot. Bonds7

About 7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione

7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione (PubChem CID 3729775) has the molecular formula C14H19N7O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
PubChem CID3729775
Molecular FormulaC14H19N7O3
Molecular Weight333.35 g/mol
Exact Mass333.15
IUPAC Name7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2CCO
InChIInChI=1S/C14H19N7O3/c1-19-11-10(12(23)18-14(19)24)21(7-8-22)13(17-11)16-3-2-5-20-6-4-15-9-20/h4,6,9,22H,2-3,5,7-8H2,1H3,(H,16,17)(H,18,23,24)
InChIKeyIMZLJFTYMAIIEX-UHFFFAOYSA-N
XLogP-0.89
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
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 7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione (CID 3729775) is 7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2CCO.
What is the InChIKey of 7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The InChIKey is IMZLJFTYMAIIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O3/c1-19-11-10(12(23)18-14(19)24)21(7-8-22)13(17-11)16-3-2-5-20-6-4-15-9-20/h4,6,9,22H,2-3,5,7-8H2,1H3,(H,16,17)(H,18,23,24).
What are the key properties of 7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione has a molecular weight of 333.35 g/mol, XLogP of -0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3729775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).