(9-tritylpurin-6-yl)carbamic acid

C25H19N5O2 — CID 118131405

IUPAC(9-tritylpurin-6-yl)carbamic acid
SMILESO=C(O)Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19N5O2/c31-24(32)29-22-21-23(27-16-26-22)30(17-28-21)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,(H,31,32)(H,26,27,29)
InChIKeySBDGSWGSTWHTQO-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.76
Rot. Bonds5

About (9-tritylpurin-6-yl)carbamic acid

(9-tritylpurin-6-yl)carbamic acid (PubChem CID 118131405) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (9-tritylpurin-6-yl)carbamic acid.

Molecular Properties

Compound Name(9-tritylpurin-6-yl)carbamic acid
PubChem CID118131405
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name(9-tritylpurin-6-yl)carbamic acid
SMILESO=C(O)Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19N5O2/c31-24(32)29-22-21-23(27-16-26-22)30(17-28-21)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,(H,31,32)(H,26,27,29)
InChIKeySBDGSWGSTWHTQO-UHFFFAOYSA-N
XLogP4.76
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-tritylpurin-6-yl)carbamic acid?
The IUPAC name of (9-tritylpurin-6-yl)carbamic acid (CID 118131405) is (9-tritylpurin-6-yl)carbamic acid.
What is the SMILES notation for (9-tritylpurin-6-yl)carbamic acid?
The canonical SMILES for (9-tritylpurin-6-yl)carbamic acid is O=C(O)Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (9-tritylpurin-6-yl)carbamic acid?
The InChIKey is SBDGSWGSTWHTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c31-24(32)29-22-21-23(27-16-26-22)30(17-28-21)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,(H,31,32)(H,26,27,29).
What are the key properties of (9-tritylpurin-6-yl)carbamic acid?
(9-tritylpurin-6-yl)carbamic acid has a molecular weight of 421.46 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-tritylpurin-6-yl)carbamic acid is sourced from PubChem (CID 118131405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).