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

C41H36IN7O7S2 — CID 73293195

IUPAC5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C41H36IN7O7S2/c42-29-18-32-33(55-21-54-32)19-34(29)58-41-48-36-37(43)45-20-46-38(36)49(41)14-6-4-2-1-3-5-13-44-40(57)47-22-7-10-25(28(15-22)39(52)53)35-26-11-8-23(50)16-30(26)56-31-17-24(51)9-12-27(31)35/h7-12,15-20,50H,1-6,13-14,21H2,(H,52,53)(H2,43,45,46)(H2,44,47,57)
InChIKeyLZYKCQZQQWLMKM-UHFFFAOYSA-N
MW929.82 g/mol
LogP8.50
Rot. Bonds14

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

5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 73293195) has the molecular formula C41H36IN7O7S2 and a molecular weight of 929.82 g/mol. Its IUPAC name is 5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID73293195
Molecular FormulaC41H36IN7O7S2
Molecular Weight929.82 g/mol
Exact Mass929.12
IUPAC Name5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C41H36IN7O7S2/c42-29-18-32-33(55-21-54-32)19-34(29)58-41-48-36-37(43)45-20-46-38(36)49(41)14-6-4-2-1-3-5-13-44-40(57)47-22-7-10-25(28(15-22)39(52)53)35-26-11-8-23(50)16-30(26)56-31-17-24(51)9-12-27(31)35/h7-12,15-20,50H,1-6,13-14,21H2,(H,52,53)(H2,43,45,46)(H2,44,47,57)
InChIKeyLZYKCQZQQWLMKM-UHFFFAOYSA-N
XLogP8.50
TPSA199.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.82
LogP ≤ 58.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 73293195) is 5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is LZYKCQZQQWLMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36IN7O7S2/c42-29-18-32-33(55-21-54-32)19-34(29)58-41-48-36-37(43)45-20-46-38(36)49(41)14-6-4-2-1-3-5-13-44-40(57)47-22-7-10-25(28(15-22)39(52)53)35-26-11-8-23(50)16-30(26)56-31-17-24(51)9-12-27(31)35/h7-12,15-20,50H,1-6,13-14,21H2,(H,52,53)(H2,43,45,46)(H2,44,47,57).
What are the key properties of 5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 929.82 g/mol, XLogP of 8.50, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]octylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 73293195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).