1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione

C10H14IN4O2+ — CID 73164666

IUPAC1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(CCCI)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C10H14IN4O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6-7H,3-5H2,1-2H3/q+1
InChIKeyINIOWPIPMOMCMQ-UHFFFAOYSA-N
MW349.15 g/mol
LogP0.16
Rot. Bonds3

About 1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione

1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73164666) has the molecular formula C10H14IN4O2+ and a molecular weight of 349.15 g/mol. Its IUPAC name is 1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73164666
Molecular FormulaC10H14IN4O2+
Molecular Weight349.15 g/mol
Exact Mass349.02
IUPAC Name1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(CCCI)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C10H14IN4O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6-7H,3-5H2,1-2H3/q+1
InChIKeyINIOWPIPMOMCMQ-UHFFFAOYSA-N
XLogP0.16
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
1,3,5-Trimethylxanthine
CID 132276782
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
1,3,7-Trimethyl-4,5-dihydropurine-2,6-dione;hydroiodide
CID 24196460
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
1,3,7-Tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
CID 45038534
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 73164666) is 1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)N(CCCI)C(=O)C2C1=NC=[N+]2C.
What is the InChIKey of 1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is INIOWPIPMOMCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN4O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6-7H,3-5H2,1-2H3/q+1.
What are the key properties of 1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 349.15 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73164666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).