3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

C15H21N5O6 — CID 10067525

IUPAC3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
SMILESCn1c([N+](=O)[O-])nc2c1c(=O)n(CCCOC1CCCCO1)c(=O)n2C
InChIInChI=1S/C15H21N5O6/c1-17-11-12(16-14(17)20(23)24)18(2)15(22)19(13(11)21)7-5-9-26-10-6-3-4-8-25-10/h10H,3-9H2,1-2H3
InChIKeyRXTBEWVUWUXWCV-UHFFFAOYSA-N
MW367.36 g/mol
LogP0.28
Rot. Bonds6

About 3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (PubChem CID 10067525) has the molecular formula C15H21N5O6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
PubChem CID10067525
Molecular FormulaC15H21N5O6
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
SMILESCn1c([N+](=O)[O-])nc2c1c(=O)n(CCCOC1CCCCO1)c(=O)n2C
InChIInChI=1S/C15H21N5O6/c1-17-11-12(16-14(17)20(23)24)18(2)15(22)19(13(11)21)7-5-9-26-10-6-3-4-8-25-10/h10H,3-9H2,1-2H3
InChIKeyRXTBEWVUWUXWCV-UHFFFAOYSA-N
XLogP0.28
TPSA123.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione
CID 118863790
3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate
CID 10064874
8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90402652
8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 90402670
7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 90402718
7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
CID 148962319
1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione
CID 129249496
2-nitro-1-[2-(oxan-2-yloxy)ethyl]imidazole
CID 90063267
2-nitro-1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole
CID 129411763
2-(3-nitropropoxy)oxane
CID 13425358
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
CID 90403005
6-amino-3-methyl-1-[3-(oxan-2-yloxy)propyl]quinolin-2-one
CID 155111203

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (CID 10067525) is 3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is Cn1c([N+](=O)[O-])nc2c1c(=O)n(CCCOC1CCCCO1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The InChIKey is RXTBEWVUWUXWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O6/c1-17-11-12(16-14(17)20(23)24)18(2)15(22)19(13(11)21)7-5-9-26-10-6-3-4-8-25-10/h10H,3-9H2,1-2H3.
What are the key properties of 3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione has a molecular weight of 367.36 g/mol, XLogP of 0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is sourced from PubChem (CID 10067525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).