N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide

C36H37N5O5S — CID 67697519

IUPACN-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
SMILESCN(c1cccc(CCCC2=C(O)CC(CCc3ccccc3)(CCc3ccccc3)OC2=O)c1)S(=O)(=O)c1ncnc2nc[nH]c12
InChIInChI=1S/C36H37N5O5S/c1-41(47(44,45)34-32-33(38-24-37-32)39-25-40-34)29-16-8-14-28(22-29)15-9-17-30-31(42)23-36(46-35(30)43,20-18-26-10-4-2-5-11-26)21-19-27-12-6-3-7-13-27/h2-8,10-14,16,22,24-25,42H,9,15,17-21,23H2,1H3,(H,37,38,39,40)
InChIKeyZVSKAZBVKRMWGK-UHFFFAOYSA-N
MW651.79 g/mol
LogP6.26
Rot. Bonds13

About N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide

N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide (PubChem CID 67697519) has the molecular formula C36H37N5O5S and a molecular weight of 651.79 g/mol. Its IUPAC name is N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
PubChem CID67697519
Molecular FormulaC36H37N5O5S
Molecular Weight651.79 g/mol
Exact Mass651.25
IUPAC NameN-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
SMILESCN(c1cccc(CCCC2=C(O)CC(CCc3ccccc3)(CCc3ccccc3)OC2=O)c1)S(=O)(=O)c1ncnc2nc[nH]c12
InChIInChI=1S/C36H37N5O5S/c1-41(47(44,45)34-32-33(38-24-37-32)39-25-40-34)29-16-8-14-28(22-29)15-9-17-30-31(42)23-36(46-35(30)43,20-18-26-10-4-2-5-11-26)21-19-27-12-6-3-7-13-27/h2-8,10-14,16,22,24-25,42H,9,15,17-21,23H2,1H3,(H,37,38,39,40)
InChIKeyZVSKAZBVKRMWGK-UHFFFAOYSA-N
XLogP6.26
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide?
The IUPAC name of N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide (CID 67697519) is N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide.
What is the SMILES notation for N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide?
The canonical SMILES for N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide is CN(c1cccc(CCCC2=C(O)CC(CCc3ccccc3)(CCc3ccccc3)OC2=O)c1)S(=O)(=O)c1ncnc2nc[nH]c12.
What is the InChIKey of N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide?
The InChIKey is ZVSKAZBVKRMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5S/c1-41(47(44,45)34-32-33(38-24-37-32)39-25-40-34)29-16-8-14-28(22-29)15-9-17-30-31(42)23-36(46-35(30)43,20-18-26-10-4-2-5-11-26)21-19-27-12-6-3-7-13-27/h2-8,10-14,16,22,24-25,42H,9,15,17-21,23H2,1H3,(H,37,38,39,40).
What are the key properties of N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide?
N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide has a molecular weight of 651.79 g/mol, XLogP of 6.26, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide is sourced from PubChem (CID 67697519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).