1,3-diethyl-2-imino-8-iodo-5H-purin-6-one

C9H12IN5O — CID 130269493

IUPAC1,3-diethyl-2-imino-8-iodo-5H-purin-6-one
SMILES[H]/N=C1\N(CC)C(=O)C2N=C(I)N=C2N1CC
InChIInChI=1S/C9H12IN5O/c1-3-14-6-5(12-8(10)13-6)7(16)15(4-2)9(14)11/h5,11H,3-4H2,1-2H3/b11-9-
InChIKeyAEGJJNQOCPVGDA-LUAWRHEFSA-N
MW333.13 g/mol
LogP0.68
Rot. Bonds2

About 1,3-diethyl-2-imino-8-iodo-5H-purin-6-one

1,3-diethyl-2-imino-8-iodo-5H-purin-6-one (PubChem CID 130269493) has the molecular formula C9H12IN5O and a molecular weight of 333.13 g/mol. Its IUPAC name is 1,3-diethyl-2-imino-8-iodo-5H-purin-6-one.

Molecular Properties

Compound Name1,3-diethyl-2-imino-8-iodo-5H-purin-6-one
PubChem CID130269493
Molecular FormulaC9H12IN5O
Molecular Weight333.13 g/mol
Exact Mass333.01
IUPAC Name1,3-diethyl-2-imino-8-iodo-5H-purin-6-one
SMILES[H]/N=C1\N(CC)C(=O)C2N=C(I)N=C2N1CC
InChIInChI=1S/C9H12IN5O/c1-3-14-6-5(12-8(10)13-6)7(16)15(4-2)9(14)11/h5,11H,3-4H2,1-2H3/b11-9-
InChIKeyAEGJJNQOCPVGDA-LUAWRHEFSA-N
XLogP0.68
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-imino-8-iodo-5H-purin-6-one?
The IUPAC name of 1,3-diethyl-2-imino-8-iodo-5H-purin-6-one (CID 130269493) is 1,3-diethyl-2-imino-8-iodo-5H-purin-6-one.
What is the SMILES notation for 1,3-diethyl-2-imino-8-iodo-5H-purin-6-one?
The canonical SMILES for 1,3-diethyl-2-imino-8-iodo-5H-purin-6-one is [H]/N=C1\N(CC)C(=O)C2N=C(I)N=C2N1CC.
What is the InChIKey of 1,3-diethyl-2-imino-8-iodo-5H-purin-6-one?
The InChIKey is AEGJJNQOCPVGDA-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H12IN5O/c1-3-14-6-5(12-8(10)13-6)7(16)15(4-2)9(14)11/h5,11H,3-4H2,1-2H3/b11-9-.
What are the key properties of 1,3-diethyl-2-imino-8-iodo-5H-purin-6-one?
1,3-diethyl-2-imino-8-iodo-5H-purin-6-one has a molecular weight of 333.13 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-imino-8-iodo-5H-purin-6-one is sourced from PubChem (CID 130269493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).