6-iodo-7H-purine;oxolane

C13H19IN4O2 — CID 87739519

IUPAC6-iodo-7H-purine;oxolane
SMILESC1CCOC1.C1CCOC1.Ic1ncnc2nc[nH]c12
InChIInChI=1S/C5H3IN4.2C4H8O/c6-4-3-5(9-1-7-3)10-2-8-4;2*1-2-4-5-3-1/h1-2H,(H,7,8,9,10);2*1-4H2
InChIKeyHXJCEZBTEUDUCT-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.55
Rot. Bonds

About 6-iodo-7H-purine;oxolane

6-iodo-7H-purine;oxolane (PubChem CID 87739519) has the molecular formula C13H19IN4O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 6-iodo-7H-purine;oxolane.

Molecular Properties

Compound Name6-iodo-7H-purine;oxolane
PubChem CID87739519
Molecular FormulaC13H19IN4O2
Molecular Weight390.23 g/mol
Exact Mass390.06
IUPAC Name6-iodo-7H-purine;oxolane
SMILESC1CCOC1.C1CCOC1.Ic1ncnc2nc[nH]c12
InChIInChI=1S/C5H3IN4.2C4H8O/c6-4-3-5(9-1-7-3)10-2-8-4;2*1-2-4-5-3-1/h1-2H,(H,7,8,9,10);2*1-4H2
InChIKeyHXJCEZBTEUDUCT-UHFFFAOYSA-N
XLogP2.55
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-7H-purine;oxolane?
The IUPAC name of 6-iodo-7H-purine;oxolane (CID 87739519) is 6-iodo-7H-purine;oxolane.
What is the SMILES notation for 6-iodo-7H-purine;oxolane?
The canonical SMILES for 6-iodo-7H-purine;oxolane is C1CCOC1.C1CCOC1.Ic1ncnc2nc[nH]c12.
What is the InChIKey of 6-iodo-7H-purine;oxolane?
The InChIKey is HXJCEZBTEUDUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3IN4.2C4H8O/c6-4-3-5(9-1-7-3)10-2-8-4;2*1-2-4-5-3-1/h1-2H,(H,7,8,9,10);2*1-4H2.
What are the key properties of 6-iodo-7H-purine;oxolane?
6-iodo-7H-purine;oxolane has a molecular weight of 390.23 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7H-purine;oxolane is sourced from PubChem (CID 87739519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).