3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione

C17H22N4O4 — CID 15481610

IUPAC3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(CCCC[C@@H](C)O)c(=O)n2Cc1ccco1
InChIInChI=1S/C17H22N4O4/c1-11(22)6-3-4-8-20-16(23)14-15(19-12(2)18-14)21(17(20)24)10-13-7-5-9-25-13/h5,7,9,11,22H,3-4,6,8,10H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyQLEPBBBJIFQYAM-LLVKDONJSA-N
MW346.39 g/mol
LogP1.39
Rot. Bonds7

About 3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione

3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione (PubChem CID 15481610) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione
PubChem CID15481610
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(CCCC[C@@H](C)O)c(=O)n2Cc1ccco1
InChIInChI=1S/C17H22N4O4/c1-11(22)6-3-4-8-20-16(23)14-15(19-12(2)18-14)21(17(20)24)10-13-7-5-9-25-13/h5,7,9,11,22H,3-4,6,8,10H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyQLEPBBBJIFQYAM-LLVKDONJSA-N
XLogP1.39
TPSA106.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethyl)-1-[(5S)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione
CID 15481611
8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione
CID 24815894
3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 46228014
[1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
CID 15481614
2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide
CID 89048476
2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50927150
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
1-(5-hydroxyhexyl)-3-methylquinoxalin-2-one
CID 55067815
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
5-(furan-2-ylmethylamino)pentan-2-ol
CID 79200814
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 18776400
1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
CID 143088382

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione?
The IUPAC name of 3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione (CID 15481610) is 3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione is Cc1nc2c([nH]1)c(=O)n(CCCC[C@@H](C)O)c(=O)n2Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione?
The InChIKey is QLEPBBBJIFQYAM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-11(22)6-3-4-8-20-16(23)14-15(19-12(2)18-14)21(17(20)24)10-13-7-5-9-25-13/h5,7,9,11,22H,3-4,6,8,10H2,1-2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione?
3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione has a molecular weight of 346.39 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 15481610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).