N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide

C29H33N5O6S — CID 54711492

IUPACN-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide
SMILESCCC(CC1CCOCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c2)C2CC2)c(=O)o1
InChIInChI=1S/C29H33N5O6S/c1-2-18(12-17-8-10-39-11-9-17)23-14-22(35)25(29(36)40-23)24(19-6-7-19)20-4-3-5-21(13-20)34-41(37,38)28-26-27(31-15-30-26)32-16-33-28/h3-5,13-19,24,34-35H,2,6-12H2,1H3,(H,30,31,32,33)
InChIKeyRFMMODSAWBLCGC-UHFFFAOYSA-N
MW579.68 g/mol
LogP4.66
Rot. Bonds10

About N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide

N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide (PubChem CID 54711492) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide
PubChem CID54711492
Molecular FormulaC29H33N5O6S
Molecular Weight579.68 g/mol
Exact Mass579.22
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide
SMILESCCC(CC1CCOCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c2)C2CC2)c(=O)o1
InChIInChI=1S/C29H33N5O6S/c1-2-18(12-17-8-10-39-11-9-17)23-14-22(35)25(29(36)40-23)24(19-6-7-19)20-4-3-5-21(13-20)34-41(37,38)28-26-27(31-15-30-26)32-16-33-28/h3-5,13-19,24,34-35H,2,6-12H2,1H3,(H,30,31,32,33)
InChIKeyRFMMODSAWBLCGC-UHFFFAOYSA-N
XLogP4.66
TPSA160.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide (CID 54711492) is N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide is CCC(CC1CCOCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c2)C2CC2)c(=O)o1.
What is the InChIKey of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide?
The InChIKey is RFMMODSAWBLCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-2-18(12-17-8-10-39-11-9-17)23-14-22(35)25(29(36)40-23)24(19-6-7-19)20-4-3-5-21(13-20)34-41(37,38)28-26-27(31-15-30-26)32-16-33-28/h3-5,13-19,24,34-35H,2,6-12H2,1H3,(H,30,31,32,33).
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide has a molecular weight of 579.68 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide is sourced from PubChem (CID 54711492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).