5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C39H32IN7O7S2 — CID 73293194

IUPAC5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C39H32IN7O7S2/c40-27-16-30-31(53-19-52-30)17-32(27)56-39-46-34-35(41)43-18-44-36(34)47(39)12-4-2-1-3-11-42-38(55)45-20-5-8-23(26(13-20)37(50)51)33-24-9-6-21(48)14-28(24)54-29-15-22(49)7-10-25(29)33/h5-10,13-18,48H,1-4,11-12,19H2,(H,50,51)(H2,41,43,44)(H2,42,45,55)
InChIKeyISYCORUVKNWBQA-UHFFFAOYSA-N
MW901.76 g/mol
LogP7.72
Rot. Bonds12

About 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 73293194) has the molecular formula C39H32IN7O7S2 and a molecular weight of 901.76 g/mol. Its IUPAC name is 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID73293194
Molecular FormulaC39H32IN7O7S2
Molecular Weight901.76 g/mol
Exact Mass901.08
IUPAC Name5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C39H32IN7O7S2/c40-27-16-30-31(53-19-52-30)17-32(27)56-39-46-34-35(41)43-18-44-36(34)47(39)12-4-2-1-3-11-42-38(55)45-20-5-8-23(26(13-20)37(50)51)33-24-9-6-21(48)14-28(24)54-29-15-22(49)7-10-25(29)33/h5-10,13-18,48H,1-4,11-12,19H2,(H,50,51)(H2,41,43,44)(H2,42,45,55)
InChIKeyISYCORUVKNWBQA-UHFFFAOYSA-N
XLogP7.72
TPSA199.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.76
LogP ≤ 57.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 73293194) is 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is ISYCORUVKNWBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32IN7O7S2/c40-27-16-30-31(53-19-52-30)17-32(27)56-39-46-34-35(41)43-18-44-36(34)47(39)12-4-2-1-3-11-42-38(55)45-20-5-8-23(26(13-20)37(50)51)33-24-9-6-21(48)14-28(24)54-29-15-22(49)7-10-25(29)33/h5-10,13-18,48H,1-4,11-12,19H2,(H,50,51)(H2,41,43,44)(H2,42,45,55).
What are the key properties of 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 901.76 g/mol, XLogP of 7.72, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 73293194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).