N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide

C36H37N5O5S — CID 54711603

IUPACN-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
SMILESCCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(N(C)S(=O)(=O)c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C36H37N5O5S/c1-3-29(27-15-10-16-28(21-27)41(2)47(44,45)34-32-33(38-23-37-32)39-24-40-34)31-30(42)22-36(46-35(31)43,19-17-25-11-6-4-7-12-25)20-18-26-13-8-5-9-14-26/h4-16,21,23-24,29,42H,3,17-20,22H2,1-2H3,(H,37,38,39,40)
InChIKeyHSVLPHCVNHYHBQ-UHFFFAOYSA-N
MW651.79 g/mol
LogP6.43
Rot. Bonds12

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

N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide (PubChem CID 54711603) has the molecular formula C36H37N5O5S and a molecular weight of 651.79 g/mol. Its IUPAC name is N-[3-[1-[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-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
PubChem CID54711603
Molecular FormulaC36H37N5O5S
Molecular Weight651.79 g/mol
Exact Mass651.25
IUPAC NameN-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
SMILESCCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(N(C)S(=O)(=O)c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C36H37N5O5S/c1-3-29(27-15-10-16-28(21-27)41(2)47(44,45)34-32-33(38-23-37-32)39-24-40-34)31-30(42)22-36(46-35(31)43,19-17-25-11-6-4-7-12-25)20-18-26-13-8-5-9-14-26/h4-16,21,23-24,29,42H,3,17-20,22H2,1-2H3,(H,37,38,39,40)
InChIKeyHSVLPHCVNHYHBQ-UHFFFAOYSA-N
XLogP6.43
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[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-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide (CID 54711603) is N-[3-[1-[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-[1-[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-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide is CCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(N(C)S(=O)(=O)c2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide?
The InChIKey is HSVLPHCVNHYHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5S/c1-3-29(27-15-10-16-28(21-27)41(2)47(44,45)34-32-33(38-23-37-32)39-24-40-34)31-30(42)22-36(46-35(31)43,19-17-25-11-6-4-7-12-25)20-18-26-13-8-5-9-14-26/h4-16,21,23-24,29,42H,3,17-20,22H2,1-2H3,(H,37,38,39,40).
What are the key properties of N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-7H-purine-6-sulfonamide?
N-[3-[1-[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 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[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 54711603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).