[4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite

C29H36N6O7S — CID 66996512

IUPAC[4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite
SMILESCCCn1c(=O)c2c(nc(Cc3ccc(OS(=O)O)cc3)n2CCNCC)n(CCCCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C29H36N6O7S/c1-3-17-34-28(36)26-27(33(29(34)37)18-6-5-7-21-8-12-23(13-9-21)35(38)39)31-25(32(26)19-16-30-4-2)20-22-10-14-24(15-11-22)42-43(40)41/h8-15,30H,3-7,16-20H2,1-2H3,(H,40,41)
InChIKeyNKJXQKZYHCIUNL-UHFFFAOYSA-N
MW612.71 g/mol
LogP3.42
Rot. Bonds16

About [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite

[4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite (PubChem CID 66996512) has the molecular formula C29H36N6O7S and a molecular weight of 612.71 g/mol. Its IUPAC name is [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite.

Molecular Properties

Compound Name[4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite
PubChem CID66996512
Molecular FormulaC29H36N6O7S
Molecular Weight612.71 g/mol
Exact Mass612.24
IUPAC Name[4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite
SMILESCCCn1c(=O)c2c(nc(Cc3ccc(OS(=O)O)cc3)n2CCNCC)n(CCCCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C29H36N6O7S/c1-3-17-34-28(36)26-27(33(29(34)37)18-6-5-7-21-8-12-23(13-9-21)35(38)39)31-25(32(26)19-16-30-4-2)20-22-10-14-24(15-11-22)42-43(40)41/h8-15,30H,3-7,16-20H2,1-2H3,(H,40,41)
InChIKeyNKJXQKZYHCIUNL-UHFFFAOYSA-N
XLogP3.42
TPSA163.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite 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

8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione
CID 66995909
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione
CID 66995737
7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
CID 66995701
(4-pentylphenyl) hydrogen sulfite
CID 57203177
8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione
CID 66996348
8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione
CID 11318783
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione
CID 66995676
N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172872060
3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 18449502
(4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate
CID 45118834
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168

Frequently Asked Questions

What is the IUPAC name of [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite?
The IUPAC name of [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite (CID 66996512) is [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite.
What is the SMILES notation for [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite?
The canonical SMILES for [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite is CCCn1c(=O)c2c(nc(Cc3ccc(OS(=O)O)cc3)n2CCNCC)n(CCCCc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite?
The InChIKey is NKJXQKZYHCIUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O7S/c1-3-17-34-28(36)26-27(33(29(34)37)18-6-5-7-21-8-12-23(13-9-21)35(38)39)31-25(32(26)19-16-30-4-2)20-22-10-14-24(15-11-22)42-43(40)41/h8-15,30H,3-7,16-20H2,1-2H3,(H,40,41).
What are the key properties of [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite?
[4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite has a molecular weight of 612.71 g/mol, XLogP of 3.42, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite is sourced from PubChem (CID 66996512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).