N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide

C26H27N5O5S — CID 54711592

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c1)C1CC1)CCCCCC2
InChIInChI=1S/C26H27N5O5S/c32-23-18-8-3-1-2-4-9-19(18)36-26(33)21(23)20(15-10-11-15)16-6-5-7-17(12-16)31-37(34,35)25-22-24(28-13-27-22)29-14-30-25/h5-7,12-15,20,31-32H,1-4,8-11H2,(H,27,28,29,30)
InChIKeyYLVDUXWURRFRCG-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.01
Rot. Bonds6

About N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide (PubChem CID 54711592) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide
PubChem CID54711592
Molecular FormulaC26H27N5O5S
Molecular Weight521.60 g/mol
Exact Mass521.17
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c1)C1CC1)CCCCCC2
InChIInChI=1S/C26H27N5O5S/c32-23-18-8-3-1-2-4-9-19(18)36-26(33)21(23)20(15-10-11-15)16-6-5-7-17(12-16)31-37(34,35)25-22-24(28-13-27-22)29-14-30-25/h5-7,12-15,20,31-32H,1-4,8-11H2,(H,27,28,29,30)
InChIKeyYLVDUXWURRFRCG-UHFFFAOYSA-N
XLogP4.01
TPSA151.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-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 N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide (CID 54711592) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c1)C1CC1)CCCCCC2.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide?
The InChIKey is YLVDUXWURRFRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5S/c32-23-18-8-3-1-2-4-9-19(18)36-26(33)21(23)20(15-10-11-15)16-6-5-7-17(12-16)31-37(34,35)25-22-24(28-13-27-22)29-14-30-25/h5-7,12-15,20,31-32H,1-4,8-11H2,(H,27,28,29,30).
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide has a molecular weight of 521.60 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide is sourced from PubChem (CID 54711592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).