6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione

C16H18N5O3+ — CID 74802414

IUPAC6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESC=CCN1C(=O)C2C(=NC3=[N+](Cc4ccco4)CCN32)N(C)C1=O
InChIInChI=1S/C16H18N5O3/c1-3-6-21-14(22)12-13(18(2)16(21)23)17-15-19(7-8-20(12)15)10-11-5-4-9-24-11/h3-5,9,12H,1,6-8,10H2,2H3/q+1
InChIKeyPAOFYGPPFFWNPM-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.32
Rot. Bonds4

About 6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione

6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 74802414) has the molecular formula C16H18N5O3+ and a molecular weight of 328.35 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID74802414
Molecular FormulaC16H18N5O3+
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESC=CCN1C(=O)C2C(=NC3=[N+](Cc4ccco4)CCN32)N(C)C1=O
InChIInChI=1S/C16H18N5O3/c1-3-6-21-14(22)12-13(18(2)16(21)23)17-15-19(7-8-20(12)15)10-11-5-4-9-24-11/h3-5,9,12H,1,6-8,10H2,2H3/q+1
InChIKeyPAOFYGPPFFWNPM-UHFFFAOYSA-N
XLogP0.32
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73225779
6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78313595
3-butyl-9-(furan-2-ylmethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
CID 167999638
3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
CID 167999732
6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78369179
2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide
CID 73280970
3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999590
4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305481
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212695
6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411573
6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73452004
2,4-dimethyl-6-(4-prop-2-enoxyphenyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74523298

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 74802414) is 6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is C=CCN1C(=O)C2C(=NC3=[N+](Cc4ccco4)CCN32)N(C)C1=O.
What is the InChIKey of 6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is PAOFYGPPFFWNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N5O3/c1-3-6-21-14(22)12-13(18(2)16(21)23)17-15-19(7-8-20(12)15)10-11-5-4-9-24-11/h3-5,9,12H,1,6-8,10H2,2H3/q+1.
What are the key properties of 6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 328.35 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 74802414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).