7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate

C20H26N4O3S — CID 175964753

IUPAC7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ncnc3nc[nH]c23)c(C(C)C)c1
InChIInChI=1S/C20H26N4O3S/c1-11(2)14-7-15(12(3)4)18(16(8-14)13(5)6)28(25,26)27-20-17-19(22-9-21-17)23-10-24-20/h7-13H,1-6H3,(H,21,22,23,24)
InChIKeyZUMJIFRQTZIXNC-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.49
Rot. Bonds6

About 7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate

7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 175964753) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID175964753
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ncnc3nc[nH]c23)c(C(C)C)c1
InChIInChI=1S/C20H26N4O3S/c1-11(2)14-7-15(12(3)4)18(16(8-14)13(5)6)28(25,26)27-20-17-19(22-9-21-17)23-10-24-20/h7-13H,1-6H3,(H,21,22,23,24)
InChIKeyZUMJIFRQTZIXNC-UHFFFAOYSA-N
XLogP4.49
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of 7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 175964753) is 7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for 7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for 7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ncnc3nc[nH]c23)c(C(C)C)c1.
What is the InChIKey of 7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is ZUMJIFRQTZIXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-11(2)14-7-15(12(3)4)18(16(8-14)13(5)6)28(25,26)27-20-17-19(22-9-21-17)23-10-24-20/h7-13H,1-6H3,(H,21,22,23,24).
What are the key properties of 7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate?
7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 402.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purin-6-yl 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 175964753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).