7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione

C30H39N5O4 — CID 147738055

About 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione

7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 147738055) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione
• PubChem CID: 147738055
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione
• SMILES: CCCCC(CC)Oc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3CC)n2Cc2ccccc2)c(C)n1
• InChI: InChI=1S/C30H39N5O4/c1-5-8-15-23(6-2)39-25-17-16-24(21(4)31-25)27-32-28-26(35(27)20-22-13-10-9-11-14-22)29(37)34(18-12-19-36)30(38)33(28)7-3/h9-11,13-14,16-17,23,36H,5-8,12,15,18-20H2,1-4H3
• InChIKey: GZTLDAJMYWQKHQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione?

The IUPAC name of 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione (CID 147738055) is 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione.

What is the SMILES notation for 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione?

The canonical SMILES for 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione is CCCCC(CC)Oc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3CC)n2Cc2ccccc2)c(C)n1.

What is the InChIKey of 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione?

The InChIKey is GZTLDAJMYWQKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-5-8-15-23(6-2)39-25-17-16-24(21(4)31-25)27-32-28-26(35(27)20-22-13-10-9-11-14-22)29(37)34(18-12-19-36)30(38)33(28)7-3/h9-11,13-14,16-17,23,36H,5-8,12,15,18-20H2,1-4H3.

What are the key properties of 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione?

7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 533.67 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 147738055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).