8-iodo-1,3-dimethyl-2-oxopurin-6-olate

C7H6IN4O2- — CID 118985551

IUPAC8-iodo-1,3-dimethyl-2-oxopurin-6-olate
SMILESCn1c2nc(I)nc-2c([O-])n(C)c1=O
InChIInChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h13H,1-2H3/p-1
InChIKeyXDSLALMQEKLLLR-UHFFFAOYSA-M
MW305.06 g/mol
LogP-0.70
Rot. Bonds

About 8-iodo-1,3-dimethyl-2-oxopurin-6-olate

8-iodo-1,3-dimethyl-2-oxopurin-6-olate (PubChem CID 118985551) has the molecular formula C7H6IN4O2- and a molecular weight of 305.06 g/mol. Its IUPAC name is 8-iodo-1,3-dimethyl-2-oxopurin-6-olate.

Molecular Properties

Compound Name8-iodo-1,3-dimethyl-2-oxopurin-6-olate
PubChem CID118985551
Molecular FormulaC7H6IN4O2-
Molecular Weight305.06 g/mol
Exact Mass304.95
IUPAC Name8-iodo-1,3-dimethyl-2-oxopurin-6-olate
SMILESCn1c2nc(I)nc-2c([O-])n(C)c1=O
InChIInChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h13H,1-2H3/p-1
InChIKeyXDSLALMQEKLLLR-UHFFFAOYSA-M
XLogP-0.70
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.06
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-iodo-1,3-dimethyl-2-oxopurin-6-olate?
The IUPAC name of 8-iodo-1,3-dimethyl-2-oxopurin-6-olate (CID 118985551) is 8-iodo-1,3-dimethyl-2-oxopurin-6-olate.
What is the SMILES notation for 8-iodo-1,3-dimethyl-2-oxopurin-6-olate?
The canonical SMILES for 8-iodo-1,3-dimethyl-2-oxopurin-6-olate is Cn1c2nc(I)nc-2c([O-])n(C)c1=O.
What is the InChIKey of 8-iodo-1,3-dimethyl-2-oxopurin-6-olate?
The InChIKey is XDSLALMQEKLLLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h13H,1-2H3/p-1.
What are the key properties of 8-iodo-1,3-dimethyl-2-oxopurin-6-olate?
8-iodo-1,3-dimethyl-2-oxopurin-6-olate has a molecular weight of 305.06 g/mol, XLogP of -0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-1,3-dimethyl-2-oxopurin-6-olate is sourced from PubChem (CID 118985551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).