9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide

C35H37N5O5S — CID 67674976

IUPAC9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide
SMILESCCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1ccc(N2CNc3c2ncnc3S(N)(=O)=O)cc1
InChIInChI=1S/C35H37N5O5S/c1-2-28(26-13-15-27(16-14-26)40-23-39-31-32(40)37-22-38-33(31)46(36,43)44)30-29(41)21-35(45-34(30)42,19-17-24-9-5-3-6-10-24)20-18-25-11-7-4-8-12-25/h3-16,22,28,39,41H,2,17-21,23H2,1H3,(H2,36,43,44)
InChIKeyWLNPZZTYENUVMW-UHFFFAOYSA-N
MW639.78 g/mol
LogP5.90
Rot. Bonds11

About 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide

9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide (PubChem CID 67674976) has the molecular formula C35H37N5O5S and a molecular weight of 639.78 g/mol. Its IUPAC name is 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide.

Molecular Properties

Compound Name9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide
PubChem CID67674976
Molecular FormulaC35H37N5O5S
Molecular Weight639.78 g/mol
Exact Mass639.25
IUPAC Name9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide
SMILESCCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1ccc(N2CNc3c2ncnc3S(N)(=O)=O)cc1
InChIInChI=1S/C35H37N5O5S/c1-2-28(26-13-15-27(16-14-26)40-23-39-31-32(40)37-22-38-33(31)46(36,43)44)30-29(41)21-35(45-34(30)42,19-17-24-9-5-3-6-10-24)20-18-25-11-7-4-8-12-25/h3-16,22,28,39,41H,2,17-21,23H2,1H3,(H2,36,43,44)
InChIKeyWLNPZZTYENUVMW-UHFFFAOYSA-N
XLogP5.90
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide?
The IUPAC name of 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide (CID 67674976) is 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide.
What is the SMILES notation for 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide?
The canonical SMILES for 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide is CCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1ccc(N2CNc3c2ncnc3S(N)(=O)=O)cc1.
What is the InChIKey of 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide?
The InChIKey is WLNPZZTYENUVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O5S/c1-2-28(26-13-15-27(16-14-26)40-23-39-31-32(40)37-22-38-33(31)46(36,43)44)30-29(41)21-35(45-34(30)42,19-17-24-9-5-3-6-10-24)20-18-25-11-7-4-8-12-25/h3-16,22,28,39,41H,2,17-21,23H2,1H3,(H2,36,43,44).
What are the key properties of 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide?
9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide has a molecular weight of 639.78 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide is sourced from PubChem (CID 67674976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).