8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione

C18H31N5O4 — CID 78212831

IUPAC8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCC(C)OCC(O)CN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H31N5O4/c1-12(2)27-11-13(24)10-23-14-15(21(3)18(26)20-16(14)25)19-17(23)22-8-6-4-5-7-9-22/h12-15,24H,4-11H2,1-3H3,(H,20,25,26)
InChIKeyGTLSLJTULFFELY-UHFFFAOYSA-N
MW381.48 g/mol
LogP0.20
Rot. Bonds5

About 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78212831) has the molecular formula C18H31N5O4 and a molecular weight of 381.48 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78212831
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC Name8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCC(C)OCC(O)CN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H31N5O4/c1-12(2)27-11-13(24)10-23-14-15(21(3)18(26)20-16(14)25)19-17(23)22-8-6-4-5-7-9-22/h12-15,24H,4-11H2,1-3H3,(H,20,25,26)
InChIKeyGTLSLJTULFFELY-UHFFFAOYSA-N
XLogP0.20
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-(2,3-Dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327274
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327275
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327769
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 74688309
8-(Azepan-1-yl)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688320
Ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 78201363
8-(Azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78203645
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212830
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78215308
8-(Azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78296243
8-(Azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78304624
7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257953

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78212831) is 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is CC(C)OCC(O)CN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is GTLSLJTULFFELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-12(2)27-11-13(24)10-23-14-15(21(3)18(26)20-16(14)25)19-17(23)22-8-6-4-5-7-9-22/h12-15,24H,4-11H2,1-3H3,(H,20,25,26).
What are the key properties of 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 381.48 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78212831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).