8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione

C17H23N5O4 — CID 24815894

IUPAC8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione
SMILESCC(O)CCCCn1c(=O)c2[nH]c(NCc3ccco3)nc2n(C)c1=O
InChIInChI=1S/C17H23N5O4/c1-11(23)6-3-4-8-22-15(24)13-14(21(2)17(22)25)20-16(19-13)18-10-12-7-5-9-26-12/h5,7,9,11,23H,3-4,6,8,10H2,1-2H3,(H2,18,19,20)
InChIKeyKTRVBQVOKBKTDP-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.18
Rot. Bonds8

About 8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione

8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 24815894) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione
PubChem CID24815894
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione
SMILESCC(O)CCCCn1c(=O)c2[nH]c(NCc3ccco3)nc2n(C)c1=O
InChIInChI=1S/C17H23N5O4/c1-11(23)6-3-4-8-22-15(24)13-14(21(2)17(22)25)20-16(19-13)18-10-12-7-5-9-26-12/h5,7,9,11,23H,3-4,6,8,10H2,1-2H3,(H2,18,19,20)
InChIKeyKTRVBQVOKBKTDP-UHFFFAOYSA-N
XLogP1.18
TPSA118.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethyl)-1-[(5R)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione
CID 15481610
3-(furan-2-ylmethyl)-1-[(5S)-5-hydroxyhexyl]-8-methyl-7H-purine-2,6-dione
CID 15481611
8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61023544
1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione
CID 54535348
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970
5-(furan-2-ylmethylamino)pentan-2-ol
CID 79200814
1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
CID 1493334
8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 24816082
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
CID 30049858
1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione
CID 71083227

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione (CID 24815894) is 8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione is CC(O)CCCCn1c(=O)c2[nH]c(NCc3ccco3)nc2n(C)c1=O.
What is the InChIKey of 8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is KTRVBQVOKBKTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-11(23)6-3-4-8-22-15(24)13-14(21(2)17(22)25)20-16(19-13)18-10-12-7-5-9-26-12/h5,7,9,11,23H,3-4,6,8,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione?
8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 361.40 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 24815894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).