N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide

C34H31N5O5S — CID 54224806

IUPACN-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
SMILESCN(c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1)S(=O)(=O)c1ncnc2nc[nH]c12
InChIInChI=1S/C34H31N5O5S/c1-39(45(42,43)32-29-31(36-20-35-29)37-21-38-32)26-14-8-13-25(17-26)27(24-15-16-24)28-30(40)34(44-33(28)41,18-22-9-4-2-5-10-22)19-23-11-6-3-7-12-23/h2-14,17,20-21,24,27-28H,15-16,18-19H2,1H3,(H,35,36,37,38)
InChIKeyQFCHVTCXQFMHMW-UHFFFAOYSA-N
MW621.72 g/mol
LogP4.64
Rot. Bonds10

About N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide

N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide (PubChem CID 54224806) has the molecular formula C34H31N5O5S and a molecular weight of 621.72 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
PubChem CID54224806
Molecular FormulaC34H31N5O5S
Molecular Weight621.72 g/mol
Exact Mass621.20
IUPAC NameN-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
SMILESCN(c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1)S(=O)(=O)c1ncnc2nc[nH]c12
InChIInChI=1S/C34H31N5O5S/c1-39(45(42,43)32-29-31(36-20-35-29)37-21-38-32)26-14-8-13-25(17-26)27(24-15-16-24)28-30(40)34(44-33(28)41,18-22-9-4-2-5-10-22)19-23-11-6-3-7-12-23/h2-14,17,20-21,24,27-28H,15-16,18-19H2,1H3,(H,35,36,37,38)
InChIKeyQFCHVTCXQFMHMW-UHFFFAOYSA-N
XLogP4.64
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.72
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide (CID 54224806) is N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide is CN(c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1)S(=O)(=O)c1ncnc2nc[nH]c12.
What is the InChIKey of N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide?
The InChIKey is QFCHVTCXQFMHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O5S/c1-39(45(42,43)32-29-31(36-20-35-29)37-21-38-32)26-14-8-13-25(17-26)27(24-15-16-24)28-30(40)34(44-33(28)41,18-22-9-4-2-5-10-22)19-23-11-6-3-7-12-23/h2-14,17,20-21,24,27-28H,15-16,18-19H2,1H3,(H,35,36,37,38).
What are the key properties of N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide?
N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide has a molecular weight of 621.72 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide is sourced from PubChem (CID 54224806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).