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

C30H39N5O4 — CID 147738055

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCCCC(CC)Oc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3CC)n2Cc2ccccc2)c(C)n1
InChIInChI=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
InChIKeyGZTLDAJMYWQKHQ-UHFFFAOYSA-N
MW533.67 g/mol
LogP4.53
Rot. Bonds13

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 Name7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione
PubChem CID147738055
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCCCC(CC)Oc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3CC)n2Cc2ccccc2)c(C)n1
InChIInChI=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
InChIKeyGZTLDAJMYWQKHQ-UHFFFAOYSA-N
XLogP4.53
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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).

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