2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride

C14H14ClN11O5 — CID 163525060

IUPAC2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride
SMILESCl.Nc1nc2nc[nH]c2c(=O)[nH]1.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C5H5N5O.C5H4N4O2.C4H4N2O2.ClH/c6-5-9-3-2(4(11)10-5)7-1-8-3;10-4-2-3(7-1-6-2)8-5(11)9-4;7-3-1-2-5-4(8)6-3;/h1H,(H4,6,7,8,9,10,11);1H,(H3,6,7,8,9,10,11);1-2H,(H2,5,6,7,8);1H
InChIKeyDOARIDKMZDOEFK-UHFFFAOYSA-N
MW451.79 g/mol
LogP-2.35
Rot. Bonds

About 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride

2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride (PubChem CID 163525060) has the molecular formula C14H14ClN11O5 and a molecular weight of 451.79 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride
PubChem CID163525060
Molecular FormulaC14H14ClN11O5
Molecular Weight451.79 g/mol
Exact Mass451.09
IUPAC Name2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride
SMILESCl.Nc1nc2nc[nH]c2c(=O)[nH]1.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C5H5N5O.C5H4N4O2.C4H4N2O2.ClH/c6-5-9-3-2(4(11)10-5)7-1-8-3;10-4-2-3(7-1-6-2)8-5(11)9-4;7-3-1-2-5-4(8)6-3;/h1H,(H4,6,7,8,9,10,11);1H,(H3,6,7,8,9,10,11);1-2H,(H2,5,6,7,8);1H
InChIKeyDOARIDKMZDOEFK-UHFFFAOYSA-N
XLogP-2.35
TPSA260.57 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 5-2.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride (CID 163525060) is 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride is Cl.Nc1nc2nc[nH]c2c(=O)[nH]1.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride?
The InChIKey is DOARIDKMZDOEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O.C5H4N4O2.C4H4N2O2.ClH/c6-5-9-3-2(4(11)10-5)7-1-8-3;10-4-2-3(7-1-6-2)8-5(11)9-4;7-3-1-2-5-4(8)6-3;/h1H,(H4,6,7,8,9,10,11);1H,(H3,6,7,8,9,10,11);1-2H,(H2,5,6,7,8);1H.
What are the key properties of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride?
2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride has a molecular weight of 451.79 g/mol, XLogP of -2.35, 0 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 163525060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).