2-chloro-6-methoxy-9-tritylpurine

C25H19ClN4O — CID 156762480

IUPAC2-chloro-6-methoxy-9-tritylpurine
SMILESCOc1nc(Cl)nc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19ClN4O/c1-31-23-21-22(28-24(26)29-23)30(17-27-21)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3
InChIKeyBCPNDYDZLQZNGA-UHFFFAOYSA-N
MW426.91 g/mol
LogP5.33
Rot. Bonds5

About 2-chloro-6-methoxy-9-tritylpurine

2-chloro-6-methoxy-9-tritylpurine (PubChem CID 156762480) has the molecular formula C25H19ClN4O and a molecular weight of 426.91 g/mol. Its IUPAC name is 2-chloro-6-methoxy-9-tritylpurine.

Molecular Properties

Compound Name2-chloro-6-methoxy-9-tritylpurine
PubChem CID156762480
Molecular FormulaC25H19ClN4O
Molecular Weight426.91 g/mol
Exact Mass426.12
IUPAC Name2-chloro-6-methoxy-9-tritylpurine
SMILESCOc1nc(Cl)nc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19ClN4O/c1-31-23-21-22(28-24(26)29-23)30(17-27-21)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3
InChIKeyBCPNDYDZLQZNGA-UHFFFAOYSA-N
XLogP5.33
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.33
H-Bond Donors ≤ 50
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 2-chloro-6-methoxy-9-tritylpurine?
The IUPAC name of 2-chloro-6-methoxy-9-tritylpurine (CID 156762480) is 2-chloro-6-methoxy-9-tritylpurine.
What is the SMILES notation for 2-chloro-6-methoxy-9-tritylpurine?
The canonical SMILES for 2-chloro-6-methoxy-9-tritylpurine is COc1nc(Cl)nc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-chloro-6-methoxy-9-tritylpurine?
The InChIKey is BCPNDYDZLQZNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O/c1-31-23-21-22(28-24(26)29-23)30(17-27-21)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3.
What are the key properties of 2-chloro-6-methoxy-9-tritylpurine?
2-chloro-6-methoxy-9-tritylpurine has a molecular weight of 426.91 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-9-tritylpurine is sourced from PubChem (CID 156762480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).