8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

C24H27N5O3 — CID 1400717

IUPAC8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2CCCc1ccccc1
InChIInChI=1S/C24H27N5O3/c1-27-21-20(22(31)26-24(27)32)29(14-8-13-18-9-4-2-5-10-18)23(25-21)28(15-16-30)17-19-11-6-3-7-12-19/h2-7,9-12,30H,8,13-17H2,1H3,(H,26,31,32)
InChIKeyZIIICUJWRNKEQR-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.06
Rot. Bonds9

About 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 1400717) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID1400717
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2CCCc1ccccc1
InChIInChI=1S/C24H27N5O3/c1-27-21-20(22(31)26-24(27)32)29(14-8-13-18-9-4-2-5-10-18)23(25-21)28(15-16-30)17-19-11-6-3-7-12-19/h2-7,9-12,30H,8,13-17H2,1H3,(H,26,31,32)
InChIKeyZIIICUJWRNKEQR-UHFFFAOYSA-N
XLogP2.06
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (CID 1400717) is 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2CCCc1ccccc1.
What is the InChIKey of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is ZIIICUJWRNKEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-27-21-20(22(31)26-24(27)32)29(14-8-13-18-9-4-2-5-10-18)23(25-21)28(15-16-30)17-19-11-6-3-7-12-19/h2-7,9-12,30H,8,13-17H2,1H3,(H,26,31,32).
What are the key properties of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 433.51 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 1400717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).