2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione

C10H7N9O4 — CID 135854125

IUPAC2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione
SMILESNc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1.O=C1N=c2nc[nH]c(=O)c2=N1
InChIInChI=1S/C5H5N5O2.C5H2N4O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2;10-4-2-3(6-1-7-4)9-5(11)8-2/h(H5,6,7,8,9,10,11,12);1H,(H,6,7,9,10,11)
InChIKeySQMSQGJIEWGVGH-UHFFFAOYSA-N
MW317.23 g/mol
LogP-3.34
Rot. Bonds

About 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione

2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione (PubChem CID 135854125) has the molecular formula C10H7N9O4 and a molecular weight of 317.23 g/mol. Its IUPAC name is 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione
PubChem CID135854125
Molecular FormulaC10H7N9O4
Molecular Weight317.23 g/mol
Exact Mass317.06
IUPAC Name2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione
SMILESNc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1.O=C1N=c2nc[nH]c(=O)c2=N1
InChIInChI=1S/C5H5N5O2.C5H2N4O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2;10-4-2-3(6-1-7-4)9-5(11)8-2/h(H5,6,7,8,9,10,11,12);1H,(H,6,7,9,10,11)
InChIKeySQMSQGJIEWGVGH-UHFFFAOYSA-N
XLogP-3.34
TPSA207.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 5-3.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-7,9-dihydro-1H-purine-6,8-dione;2-amino-3-hydroxy-7H-purin-6-one
CID 137184580
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride
CID 163525060
2-amino-1,7-dihydropurin-6-one;methoxymethane
CID 170791174
2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid
CID 159240828
3,7-dihydropurine-2,6-dione;dihydrochloride
CID 141330661
2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
CID 157072098
2-amino-1,7-dihydropurin-6-one;anthracene-9,10-dione
CID 136626730
2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine
CID 172703090

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione?
The IUPAC name of 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione (CID 135854125) is 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione?
The canonical SMILES for 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione is Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1.O=C1N=c2nc[nH]c(=O)c2=N1.
What is the InChIKey of 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione?
The InChIKey is SQMSQGJIEWGVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O2.C5H2N4O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2;10-4-2-3(6-1-7-4)9-5(11)8-2/h(H5,6,7,8,9,10,11,12);1H,(H,6,7,9,10,11).
What are the key properties of 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione?
2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione has a molecular weight of 317.23 g/mol, XLogP of -3.34, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,9-dihydro-1H-purine-6,8-dione;1H-purine-6,8-dione is sourced from PubChem (CID 135854125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).