2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione

C6H7N5O2 — CID 135625294

IUPAC2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione
SMILESCNc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C6H7N5O2/c1-7-5-9-3-2(4(12)11-5)8-6(13)10-3/h1H3,(H4,7,8,9,10,11,12,13)
InChIKeyCVOMRGUGVVOEDQ-UHFFFAOYSA-N
MW181.16 g/mol
LogP-1.02
Rot. Bonds1

About 2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione

2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione (PubChem CID 135625294) has the molecular formula C6H7N5O2 and a molecular weight of 181.16 g/mol. Its IUPAC name is 2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione
PubChem CID135625294
Molecular FormulaC6H7N5O2
Molecular Weight181.16 g/mol
Exact Mass181.06
IUPAC Name2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione
SMILESCNc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C6H7N5O2/c1-7-5-9-3-2(4(12)11-5)8-6(13)10-3/h1H3,(H4,7,8,9,10,11,12,13)
InChIKeyCVOMRGUGVVOEDQ-UHFFFAOYSA-N
XLogP-1.02
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione?
The IUPAC name of 2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione (CID 135625294) is 2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione.
What is the SMILES notation for 2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione?
The canonical SMILES for 2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione is CNc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione?
The InChIKey is CVOMRGUGVVOEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O2/c1-7-5-9-3-2(4(12)11-5)8-6(13)10-3/h1H3,(H4,7,8,9,10,11,12,13).
What are the key properties of 2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione?
2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione has a molecular weight of 181.16 g/mol, XLogP of -1.02, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-7,9-dihydro-1H-purine-6,8-dione is sourced from PubChem (CID 135625294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).