1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione

C13H16N6O6 — CID 10428050

IUPAC1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione
SMILESCn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(CC(=O)N2CCOCC2)c1=O
InChIInChI=1S/C13H16N6O6/c1-15-9-10(14-12(15)19(23)24)18(13(22)16(2)11(9)21)7-8(20)17-3-5-25-6-4-17/h3-7H2,1-2H3
InChIKeyGJVPLJCWSULNHT-UHFFFAOYSA-N
MW352.31 g/mol
LogP-1.80
Rot. Bonds3

About 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione

1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione (PubChem CID 10428050) has the molecular formula C13H16N6O6 and a molecular weight of 352.31 g/mol. Its IUPAC name is 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione.

Molecular Properties

Compound Name1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione
PubChem CID10428050
Molecular FormulaC13H16N6O6
Molecular Weight352.31 g/mol
Exact Mass352.11
IUPAC Name1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione
SMILESCn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(CC(=O)N2CCOCC2)c1=O
InChIInChI=1S/C13H16N6O6/c1-15-9-10(14-12(15)19(23)24)18(13(22)16(2)11(9)21)7-8(20)17-3-5-25-6-4-17/h3-7H2,1-2H3
InChIKeyGJVPLJCWSULNHT-UHFFFAOYSA-N
XLogP-1.80
TPSA134.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione 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 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione?
The IUPAC name of 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione (CID 10428050) is 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione.
What is the SMILES notation for 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione?
The canonical SMILES for 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione is Cn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(CC(=O)N2CCOCC2)c1=O.
What is the InChIKey of 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione?
The InChIKey is GJVPLJCWSULNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O6/c1-15-9-10(14-12(15)19(23)24)18(13(22)16(2)11(9)21)7-8(20)17-3-5-25-6-4-17/h3-7H2,1-2H3.
What are the key properties of 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione?
1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione has a molecular weight of 352.31 g/mol, XLogP of -1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione is sourced from PubChem (CID 10428050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).