5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C37H28IN7O7S2 — CID 73293193

IUPAC5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C37H28IN7O7S2/c38-25-14-28-29(51-17-50-28)15-30(25)54-37-44-32-33(39)41-16-42-34(32)45(37)10-2-1-9-40-36(53)43-18-3-6-21(24(11-18)35(48)49)31-22-7-4-19(46)12-26(22)52-27-13-20(47)5-8-23(27)31/h3-8,11-16,46H,1-2,9-10,17H2,(H,48,49)(H2,39,41,42)(H2,40,43,53)
InChIKeyPCQJLTSXPRSTRL-UHFFFAOYSA-N
MW873.71 g/mol
LogP6.94
Rot. Bonds10

About 5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 73293193) has the molecular formula C37H28IN7O7S2 and a molecular weight of 873.71 g/mol. Its IUPAC name is 5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID73293193
Molecular FormulaC37H28IN7O7S2
Molecular Weight873.71 g/mol
Exact Mass873.05
IUPAC Name5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C37H28IN7O7S2/c38-25-14-28-29(51-17-50-28)15-30(25)54-37-44-32-33(39)41-16-42-34(32)45(37)10-2-1-9-40-36(53)43-18-3-6-21(24(11-18)35(48)49)31-22-7-4-19(46)12-26(22)52-27-13-20(47)5-8-23(27)31/h3-8,11-16,46H,1-2,9-10,17H2,(H,48,49)(H2,39,41,42)(H2,40,43,53)
InChIKeyPCQJLTSXPRSTRL-UHFFFAOYSA-N
XLogP6.94
TPSA199.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.71
LogP ≤ 56.94
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-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 73293193) is 5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is PCQJLTSXPRSTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28IN7O7S2/c38-25-14-28-29(51-17-50-28)15-30(25)54-37-44-32-33(39)41-16-42-34(32)45(37)10-2-1-9-40-36(53)43-18-3-6-21(24(11-18)35(48)49)31-22-7-4-19(46)12-26(22)52-27-13-20(47)5-8-23(27)31/h3-8,11-16,46H,1-2,9-10,17H2,(H,48,49)(H2,39,41,42)(H2,40,43,53).
What are the key properties of 5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 873.71 g/mol, XLogP of 6.94, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 73293193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).