7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione

C29H30ClF3N4O6S — CID 129113131

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc([S@](=O)Cc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H30ClF3N4O6S/c1-35-25-24(26(38)36(28(35)39)13-5-15-42-23-8-2-3-14-41-23)37(17-19-9-11-21(30)12-10-19)27(34-25)44(40)18-20-6-4-7-22(16-20)43-29(31,32)33/h4,6-7,9-12,16,23H,2-3,5,8,13-15,17-18H2,1H3/t23?,44-/m1/s1
InChIKeyPGVBHZZHRDAVAL-RRYIUESXSA-N
MW655.10 g/mol
LogP4.74
Rot. Bonds11

About 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione (PubChem CID 129113131) has the molecular formula C29H30ClF3N4O6S and a molecular weight of 655.10 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
PubChem CID129113131
Molecular FormulaC29H30ClF3N4O6S
Molecular Weight655.10 g/mol
Exact Mass654.15
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc([S@](=O)Cc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H30ClF3N4O6S/c1-35-25-24(26(38)36(28(35)39)13-5-15-42-23-8-2-3-14-41-23)37(17-19-9-11-21(30)12-10-19)27(34-25)44(40)18-20-6-4-7-22(16-20)43-29(31,32)33/h4,6-7,9-12,16,23H,2-3,5,8,13-15,17-18H2,1H3/t23?,44-/m1/s1
InChIKeyPGVBHZZHRDAVAL-RRYIUESXSA-N
XLogP4.74
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.10
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione (CID 129113131) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc([S@](=O)Cc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
The InChIKey is PGVBHZZHRDAVAL-RRYIUESXSA-N. The full InChI is InChI=1S/C29H30ClF3N4O6S/c1-35-25-24(26(38)36(28(35)39)13-5-15-42-23-8-2-3-14-41-23)37(17-19-9-11-21(30)12-10-19)27(34-25)44(40)18-20-6-4-7-22(16-20)43-29(31,32)33/h4,6-7,9-12,16,23H,2-3,5,8,13-15,17-18H2,1H3/t23?,44-/m1/s1.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione has a molecular weight of 655.10 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione is sourced from PubChem (CID 129113131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).