1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione

C25H27N5O3 — CID 658802

IUPAC1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCC1CCCO1)n2Cc1ccccc1
InChIInChI=1S/C25H27N5O3/c1-28-22-21(23(31)30(25(28)32)17-19-11-6-3-7-12-19)29(16-18-9-4-2-5-10-18)24(27-22)26-15-20-13-8-14-33-20/h2-7,9-12,20H,8,13-17H2,1H3,(H,26,27)
InChIKeyHQLAVNBTTDGILO-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.58
Rot. Bonds7

About 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione

1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione (PubChem CID 658802) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione
PubChem CID658802
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCC1CCCO1)n2Cc1ccccc1
InChIInChI=1S/C25H27N5O3/c1-28-22-21(23(31)30(25(28)32)17-19-11-6-3-7-12-19)29(16-18-9-4-2-5-10-18)24(27-22)26-15-20-13-8-14-33-20/h2-7,9-12,20H,8,13-17H2,1H3,(H,26,27)
InChIKeyHQLAVNBTTDGILO-UHFFFAOYSA-N
XLogP2.58
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
The IUPAC name of 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione (CID 658802) is 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCC1CCCO1)n2Cc1ccccc1.
What is the InChIKey of 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
The InChIKey is HQLAVNBTTDGILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-28-22-21(23(31)30(25(28)32)17-19-11-6-3-7-12-19)29(16-18-9-4-2-5-10-18)24(27-22)26-15-20-13-8-14-33-20/h2-7,9-12,20H,8,13-17H2,1H3,(H,26,27).
What are the key properties of 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione has a molecular weight of 445.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 658802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).