N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide

C30H33N5O5S — CID 54458961

IUPACN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c2)C(=O)O1
InChIInChI=1S/C30H33N5O5S/c1-3-14-30(15-13-20-9-6-5-7-10-20)17-24(36)25(29(37)40-30)23(4-2)21-11-8-12-22(16-21)35-41(38,39)28-26-27(32-18-31-26)33-19-34-28/h5-12,16,18-19,23,25,35H,3-4,13-15,17H2,1-2H3,(H,31,32,33,34)
InChIKeyXAGCPRSZMRHGNT-UHFFFAOYSA-N
MW575.69 g/mol
LogP4.95
Rot. Bonds11

About N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide

N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide (PubChem CID 54458961) has the molecular formula C30H33N5O5S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide
PubChem CID54458961
Molecular FormulaC30H33N5O5S
Molecular Weight575.69 g/mol
Exact Mass575.22
IUPAC NameN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c2)C(=O)O1
InChIInChI=1S/C30H33N5O5S/c1-3-14-30(15-13-20-9-6-5-7-10-20)17-24(36)25(29(37)40-30)23(4-2)21-11-8-12-22(16-21)35-41(38,39)28-26-27(32-18-31-26)33-19-34-28/h5-12,16,18-19,23,25,35H,3-4,13-15,17H2,1-2H3,(H,31,32,33,34)
InChIKeyXAGCPRSZMRHGNT-UHFFFAOYSA-N
XLogP4.95
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 54.95
H-Bond Donors ≤ 52
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-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide?
The IUPAC name of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide (CID 54458961) is N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide.
What is the SMILES notation for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide?
The canonical SMILES for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide is CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c2)C(=O)O1.
What is the InChIKey of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide?
The InChIKey is XAGCPRSZMRHGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5S/c1-3-14-30(15-13-20-9-6-5-7-10-20)17-24(36)25(29(37)40-30)23(4-2)21-11-8-12-22(16-21)35-41(38,39)28-26-27(32-18-31-26)33-19-34-28/h5-12,16,18-19,23,25,35H,3-4,13-15,17H2,1-2H3,(H,31,32,33,34).
What are the key properties of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide?
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide has a molecular weight of 575.69 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide is sourced from PubChem (CID 54458961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).