5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C36H29N5O3S — CID 23298366

IUPAC5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCn1c(COc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)nc2cncnc21
InChIInChI=1S/C36H29N5O3S/c1-40-32(39-30-22-37-24-38-33(30)40)23-44-29-19-17-25(18-20-29)21-31-34(42)41(35(43)45-31)36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,22,24,31H,21,23H2,1H3
InChIKeySFITYQWTSLLHMY-UHFFFAOYSA-N
MW611.73 g/mol
LogP6.54
Rot. Bonds9

About 5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 23298366) has the molecular formula C36H29N5O3S and a molecular weight of 611.73 g/mol. Its IUPAC name is 5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID23298366
Molecular FormulaC36H29N5O3S
Molecular Weight611.73 g/mol
Exact Mass611.20
IUPAC Name5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCn1c(COc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)nc2cncnc21
InChIInChI=1S/C36H29N5O3S/c1-40-32(39-30-22-37-24-38-33(30)40)23-44-29-19-17-25(18-20-29)21-31-34(42)41(35(43)45-31)36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,22,24,31H,21,23H2,1H3
InChIKeySFITYQWTSLLHMY-UHFFFAOYSA-N
XLogP6.54
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 23298366) is 5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is Cn1c(COc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)nc2cncnc21.
What is the InChIKey of 5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is SFITYQWTSLLHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O3S/c1-40-32(39-30-22-37-24-38-33(30)40)23-44-29-19-17-25(18-20-29)21-31-34(42)41(35(43)45-31)36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,22,24,31H,21,23H2,1H3.
What are the key properties of 5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 611.73 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 23298366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).