8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione

C19H26N6O6 — CID 156590532

IUPAC8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H26N6O6/c1-3-4-9-20-18-21-16-15(17(27)22-19(28)23(16)2)24(18)10-13(26)11-31-14-7-5-12(6-8-14)25(29)30/h5-8,13,15-16,26H,3-4,9-11H2,1-2H3,(H,20,21)(H,22,27,28)
InChIKeyKRFZBUHPOJQARW-UHFFFAOYSA-N
MW434.45 g/mol
LogP0.27
Rot. Bonds9

About 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione

8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 156590532) has the molecular formula C19H26N6O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
PubChem CID156590532
Molecular FormulaC19H26N6O6
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Name8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H26N6O6/c1-3-4-9-20-18-21-16-15(17(27)22-19(28)23(16)2)24(18)10-13(26)11-31-14-7-5-12(6-8-14)25(29)30/h5-8,13,15-16,26H,3-4,9-11H2,1-2H3,(H,20,21)(H,22,27,28)
InChIKeyKRFZBUHPOJQARW-UHFFFAOYSA-N
XLogP0.27
TPSA149.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-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

Related Compounds

7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione
CID 167998171
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998741
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999889
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 167997741
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 74733544
8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999904
8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999814
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257943
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755

Frequently Asked Questions

What is the IUPAC name of 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione (CID 156590532) is 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione is CCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is KRFZBUHPOJQARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O6/c1-3-4-9-20-18-21-16-15(17(27)22-19(28)23(16)2)24(18)10-13(26)11-31-14-7-5-12(6-8-14)25(29)30/h5-8,13,15-16,26H,3-4,9-11H2,1-2H3,(H,20,21)(H,22,27,28).
What are the key properties of 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 434.45 g/mol, XLogP of 0.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 156590532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).