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'}

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Related Compounds

8-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
CID 11347
Cafaminol
CID 35685
Teomorfolin
CID 146962
1H-Purine-2,6-dione, 3,7-dihydro-8-(3-(dimethylamino)propoxy)-1,3,7-trimethyl-, monohydrochloride
CID 149270
Caffeine, 8-morpholino-
CID 35697
ethyl [1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate
CID 978628
7-Butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 2988541
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione
CID 2988813
methyl [1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate
CID 3869511
methyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate
CID 847172
Morpholine, 4-(1-imino-4-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)butyl)-, hydrochloride, hydrate (2:2:3)
CID 2965244
Methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate
CID 658783

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).