[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate

C23H23N5O3 — CID 67902430

IUPAC[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2c(N)ncnc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C23H23N5O3/c1-2-3-8-19-27-20-21(24)25-14-26-22(20)28(19)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)31-23(29)30/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,29,30)(H2,24,25,26)
InChIKeyCQPNDHLMPUJZQF-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.52
Rot. Bonds7

About [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67902430) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67902430
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2c(N)ncnc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C23H23N5O3/c1-2-3-8-19-27-20-21(24)25-14-26-22(20)28(19)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)31-23(29)30/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,29,30)(H2,24,25,26)
InChIKeyCQPNDHLMPUJZQF-UHFFFAOYSA-N
XLogP4.52
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate 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

[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756161
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 70050699
[2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate
CID 70051797
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491
[2-[4-[[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
[2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67910211
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
[2-[4-[[2-butyl-6-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691646

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate (CID 67902430) is [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate is CCCCc1nc2c(N)ncnc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is CQPNDHLMPUJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-2-3-8-19-27-20-21(24)25-14-26-22(20)28(19)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)31-23(29)30/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,29,30)(H2,24,25,26).
What are the key properties of [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 417.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67902430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).