3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

C29H32N8O3 — CID 54237538

About 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 54237538) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• PubChem CID: 54237538
• Molecular Formula: C29H32N8O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• SMILES: COCCn1c(=O)c2c(nc(C(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC2CC2)c1=O
• InChI: InChI=1S/C29H32N8O3/c1-18(2)26-30-27-24(28(38)35(14-15-40-3)29(39)37(27)17-19-8-9-19)36(26)16-20-10-12-21(13-11-20)22-6-4-5-7-23(22)25-31-33-34-32-25/h4-7,10-13,18-19H,8-9,14-17H2,1-3H3,(H,31,32,33,34)
• InChIKey: QNQBCQZTEZNKBP-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 125.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

The IUPAC name of 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 54237538) is 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is COCCn1c(=O)c2c(nc(C(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC2CC2)c1=O.

What is the InChIKey of 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

The InChIKey is QNQBCQZTEZNKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-18(2)26-30-27-24(28(38)35(14-15-40-3)29(39)37(27)17-19-8-9-19)36(26)16-20-10-12-21(13-11-20)22-6-4-5-7-23(22)25-31-33-34-32-25/h4-7,10-13,18-19H,8-9,14-17H2,1-3H3,(H,31,32,33,34).

What are the key properties of 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 540.63 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 54237538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).