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

C6H7N5O2 — CID 135464078

IUPAC2-amino-7-methyl-1,9-dihydropurine-6,8-dione
SMILESCn1c(=O)[nH]c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C6H7N5O2/c1-11-2-3(9-6(11)13)8-5(7)10-4(2)12/h1H3,(H4,7,8,9,10,12,13)
InChIKeyVHPXSVXJBWZORQ-UHFFFAOYSA-N
MW181.16 g/mol
LogP-1.47
Rot. Bonds

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

2-amino-7-methyl-1,9-dihydropurine-6,8-dione (PubChem CID 135464078) has the molecular formula C6H7N5O2 and a molecular weight of 181.16 g/mol. Its IUPAC name is 2-amino-7-methyl-1,9-dihydropurine-6,8-dione.

Molecular Properties

Compound Name2-amino-7-methyl-1,9-dihydropurine-6,8-dione
PubChem CID135464078
Molecular FormulaC6H7N5O2
Molecular Weight181.16 g/mol
Exact Mass181.06
IUPAC Name2-amino-7-methyl-1,9-dihydropurine-6,8-dione
SMILESCn1c(=O)[nH]c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C6H7N5O2/c1-11-2-3(9-6(11)13)8-5(7)10-4(2)12/h1H3,(H4,7,8,9,10,12,13)
InChIKeyVHPXSVXJBWZORQ-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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Related Compounds

8-Oxoguanine
CID 135420630
6,8-Dihydroxypurine
CID 135414099
Methylliberine
CID 15872156
Liberine
CID 46926249
Caffeine bromide
CID 21966
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
CID 22181
Caffeine, monohydriodide
CID 28309
2-amino-7-methyl-8,9-dihydro-1H-purin-6-one
CID 135499688
2,6-diamino-4-hydroxy-5-N-methylformamidopyrimidine
CID 135398708
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-, ion(1-)
CID 135459889
N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)formamide
CID 333439
Pyrimidine, 2,4-diamino-1,6-dihydro-1-methyl-6-oxo-5-trifluoroacetamido-
CID 130154906

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-1,9-dihydropurine-6,8-dione?
The IUPAC name of 2-amino-7-methyl-1,9-dihydropurine-6,8-dione (CID 135464078) is 2-amino-7-methyl-1,9-dihydropurine-6,8-dione.
What is the SMILES notation for 2-amino-7-methyl-1,9-dihydropurine-6,8-dione?
The canonical SMILES for 2-amino-7-methyl-1,9-dihydropurine-6,8-dione is Cn1c(=O)[nH]c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-methyl-1,9-dihydropurine-6,8-dione?
The InChIKey is VHPXSVXJBWZORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O2/c1-11-2-3(9-6(11)13)8-5(7)10-4(2)12/h1H3,(H4,7,8,9,10,12,13).
What are the key properties of 2-amino-7-methyl-1,9-dihydropurine-6,8-dione?
2-amino-7-methyl-1,9-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-7-methyl-1,9-dihydropurine-6,8-dione is sourced from PubChem (CID 135464078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).