6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine

C14H14ClIN6O — CID 169004531

IUPAC6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine
SMILESCn1ccnc1-c1nc2c(Cl)nc(I)nc2n1C1CCCCO1
InChIInChI=1S/C14H14ClIN6O/c1-21-6-5-17-12(21)13-18-9-10(15)19-14(16)20-11(9)22(13)8-4-2-3-7-23-8/h5-6,8H,2-4,7H2,1H3
InChIKeyOZLPOIJODJBJFF-UHFFFAOYSA-N
MW444.66 g/mol
LogP3.18
Rot. Bonds2

About 6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine

6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine (PubChem CID 169004531) has the molecular formula C14H14ClIN6O and a molecular weight of 444.66 g/mol. Its IUPAC name is 6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine.

Molecular Properties

Compound Name6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine
PubChem CID169004531
Molecular FormulaC14H14ClIN6O
Molecular Weight444.66 g/mol
Exact Mass444.00
IUPAC Name6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine
SMILESCn1ccnc1-c1nc2c(Cl)nc(I)nc2n1C1CCCCO1
InChIInChI=1S/C14H14ClIN6O/c1-21-6-5-17-12(21)13-18-9-10(15)19-14(16)20-11(9)22(13)8-4-2-3-7-23-8/h5-6,8H,2-4,7H2,1H3
InChIKeyOZLPOIJODJBJFF-UHFFFAOYSA-N
XLogP3.18
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine
CID 169004647
6-chloro-8-methyl-9-[(2R)-oxan-2-yl]purine
CID 129389721
5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine
CID 134455317
3-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 118988228
2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine
CID 86615924
N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 141152403
6-chloro-9-(oxan-2-yl)purine-8-carbaldehyde
CID 146349551
6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine
CID 169004312
6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde
CID 153403283
3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine
CID 125418917
6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine
CID 169004666
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine?
The IUPAC name of 6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine (CID 169004531) is 6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine.
What is the SMILES notation for 6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine?
The canonical SMILES for 6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine is Cn1ccnc1-c1nc2c(Cl)nc(I)nc2n1C1CCCCO1.
What is the InChIKey of 6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine?
The InChIKey is OZLPOIJODJBJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN6O/c1-21-6-5-17-12(21)13-18-9-10(15)19-14(16)20-11(9)22(13)8-4-2-3-7-23-8/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine?
6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine has a molecular weight of 444.66 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine is sourced from PubChem (CID 169004531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).