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

C42H39IN8O7S2 — CID 90364054

IUPAC5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C42H39IN8O7S2/c43-30-19-33-34(57-22-56-33)20-35(30)60-42-50-37-38(44)47-21-48-39(37)51(42)15-5-13-45-12-3-1-2-4-14-46-41(59)49-23-6-9-26(29(16-23)40(54)55)36-27-10-7-24(52)17-31(27)58-32-18-25(53)8-11-28(32)36/h6-11,16-21,45,52H,1-5,12-15,22H2,(H,54,55)(H2,44,47,48)(H2,46,49,59)
InChIKeyFCBSMSFSXCWAAY-UHFFFAOYSA-N
MW958.86 g/mol
LogP7.70
Rot. Bonds16

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

5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 90364054) has the molecular formula C42H39IN8O7S2 and a molecular weight of 958.86 g/mol. Its IUPAC name is 5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID90364054
Molecular FormulaC42H39IN8O7S2
Molecular Weight958.86 g/mol
Exact Mass958.14
IUPAC Name5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C42H39IN8O7S2/c43-30-19-33-34(57-22-56-33)20-35(30)60-42-50-37-38(44)47-21-48-39(37)51(42)15-5-13-45-12-3-1-2-4-14-46-41(59)49-23-6-9-26(29(16-23)40(54)55)36-27-10-7-24(52)17-31(27)58-32-18-25(53)8-11-28(32)36/h6-11,16-21,45,52H,1-5,12-15,22H2,(H,54,55)(H2,44,47,48)(H2,46,49,59)
InChIKeyFCBSMSFSXCWAAY-UHFFFAOYSA-N
XLogP7.70
TPSA211.91 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500958.86
LogP ≤ 57.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]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-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 90364054) is 5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is FCBSMSFSXCWAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39IN8O7S2/c43-30-19-33-34(57-22-56-33)20-35(30)60-42-50-37-38(44)47-21-48-39(37)51(42)15-5-13-45-12-3-1-2-4-14-46-41(59)49-23-6-9-26(29(16-23)40(54)55)36-27-10-7-24(52)17-31(27)58-32-18-25(53)8-11-28(32)36/h6-11,16-21,45,52H,1-5,12-15,22H2,(H,54,55)(H2,44,47,48)(H2,46,49,59).
What are the key properties of 5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 958.86 g/mol, XLogP of 7.70, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 90364054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).