8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one

C7H9N5O — CID 136659280

IUPAC8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one
SMILES[3H]Nc1nc2nc(CC)[nH]c2c(=O)[nH]1
InChIInChI=1S/C7H9N5O/c1-2-3-9-4-5(10-3)11-7(8)12-6(4)13/h2H2,1H3,(H4,8,9,10,11,12,13)/i/hT
InChIKeyNKXLJLHQYAGJLG-MNYXATJNSA-N
MW181.19 g/mol
LogP-0.21
Rot. Bonds2

About 8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one

8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one (PubChem CID 136659280) has the molecular formula C7H9N5O and a molecular weight of 181.19 g/mol. Its IUPAC name is 8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one
PubChem CID136659280
Molecular FormulaC7H9N5O
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one
SMILES[3H]Nc1nc2nc(CC)[nH]c2c(=O)[nH]1
InChIInChI=1S/C7H9N5O/c1-2-3-9-4-5(10-3)11-7(8)12-6(4)13/h2H2,1H3,(H4,8,9,10,11,12,13)/i/hT
InChIKeyNKXLJLHQYAGJLG-MNYXATJNSA-N
XLogP-0.21
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one?
The IUPAC name of 8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one (CID 136659280) is 8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one?
The canonical SMILES for 8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one is [3H]Nc1nc2nc(CC)[nH]c2c(=O)[nH]1.
What is the InChIKey of 8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one?
The InChIKey is NKXLJLHQYAGJLG-MNYXATJNSA-N. The full InChI is InChI=1S/C7H9N5O/c1-2-3-9-4-5(10-3)11-7(8)12-6(4)13/h2H2,1H3,(H4,8,9,10,11,12,13)/i/hT.
What are the key properties of 8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one?
8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one has a molecular weight of 181.19 g/mol, XLogP of -0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 136659280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).