2-amino-9-methyl-1,7-dihydropurine-6,8-dione

C6H7N5O2 — CID 135566515

IUPAC2-amino-9-methyl-1,7-dihydropurine-6,8-dione
SMILESCn1c(=O)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C6H7N5O2/c1-11-3-2(8-6(11)13)4(12)10-5(7)9-3/h1H3,(H,8,13)(H3,7,9,10,12)
InChIKeyVVWSSZFTWYTWCN-UHFFFAOYSA-N
MW181.16 g/mol
LogP-1.47
Rot. Bonds

About 2-amino-9-methyl-1,7-dihydropurine-6,8-dione

2-amino-9-methyl-1,7-dihydropurine-6,8-dione (PubChem CID 135566515) has the molecular formula C6H7N5O2 and a molecular weight of 181.16 g/mol. Its IUPAC name is 2-amino-9-methyl-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-methyl-1,7-dihydropurine-6,8-dione
PubChem CID135566515
Molecular FormulaC6H7N5O2
Molecular Weight181.16 g/mol
Exact Mass181.06
IUPAC Name2-amino-9-methyl-1,7-dihydropurine-6,8-dione
SMILESCn1c(=O)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C6H7N5O2/c1-11-3-2(8-6(11)13)4(12)10-5(7)9-3/h1H3,(H,8,13)(H3,7,9,10,12)
InChIKeyVVWSSZFTWYTWCN-UHFFFAOYSA-N
XLogP-1.47
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-methyl-1,7-dihydropurine-6,8-dione?
The IUPAC name of 2-amino-9-methyl-1,7-dihydropurine-6,8-dione (CID 135566515) is 2-amino-9-methyl-1,7-dihydropurine-6,8-dione.
What is the SMILES notation for 2-amino-9-methyl-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 2-amino-9-methyl-1,7-dihydropurine-6,8-dione is Cn1c(=O)[nH]c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-methyl-1,7-dihydropurine-6,8-dione?
The InChIKey is VVWSSZFTWYTWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O2/c1-11-3-2(8-6(11)13)4(12)10-5(7)9-3/h1H3,(H,8,13)(H3,7,9,10,12).
What are the key properties of 2-amino-9-methyl-1,7-dihydropurine-6,8-dione?
2-amino-9-methyl-1,7-dihydropurine-6,8-dione has a molecular weight of 181.16 g/mol, XLogP of -1.47, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-methyl-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 135566515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).