7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane

C21H30N4O3 — CID 142022461

IUPAC7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
SMILESCC.CC(O)CCCCn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H24N4O3.C2H6/c1-14(24)8-6-7-11-23-18(25)16-17(21(2)19(23)26)20-13-22(16)12-15-9-4-3-5-10-15;1-2/h3-5,9-10,13-14,24H,6-8,11-12H2,1-2H3;1-2H3
InChIKeyQKPSMQKEZFAWLV-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.52
Rot. Bonds7

About 7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane

7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane (PubChem CID 142022461) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane.

Molecular Properties

Compound Name7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
PubChem CID142022461
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
SMILESCC.CC(O)CCCCn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H24N4O3.C2H6/c1-14(24)8-6-7-11-23-18(25)16-17(21(2)19(23)26)20-13-22(16)12-15-9-4-3-5-10-15;1-2/h3-5,9-10,13-14,24H,6-8,11-12H2,1-2H3;1-2H3
InChIKeyQKPSMQKEZFAWLV-UHFFFAOYSA-N
XLogP2.52
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium
CID 67652927
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
CID 11544137
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 24816082
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
CID 5132337
1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione
CID 54535348

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane?
The IUPAC name of 7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane (CID 142022461) is 7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane.
What is the SMILES notation for 7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane?
The canonical SMILES for 7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane is CC.CC(O)CCCCn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane?
The InChIKey is QKPSMQKEZFAWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.C2H6/c1-14(24)8-6-7-11-23-18(25)16-17(21(2)19(23)26)20-13-22(16)12-15-9-4-3-5-10-15;1-2/h3-5,9-10,13-14,24H,6-8,11-12H2,1-2H3;1-2H3.
What are the key properties of 7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane?
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane has a molecular weight of 386.50 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane is sourced from PubChem (CID 142022461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).