5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C39H32BrN7O7S2 — CID 90364057

IUPAC5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)N(CCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C39H32BrN7O7S2/c1-19(2)46(10-3-11-47-36-34(35(41)42-17-43-36)45-39(47)56-32-16-31-30(15-27(32)40)52-18-53-31)38(55)44-20-4-7-23(26(12-20)37(50)51)33-24-8-5-21(48)13-28(24)54-29-14-22(49)6-9-25(29)33/h4-9,12-17,19,48H,3,10-11,18H2,1-2H3,(H,44,55)(H,50,51)(H2,41,42,43)
InChIKeyJGTDLDGITGLWMB-UHFFFAOYSA-N
MW854.76 g/mol
LogP7.83
Rot. Bonds10

About 5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 90364057) has the molecular formula C39H32BrN7O7S2 and a molecular weight of 854.76 g/mol. Its IUPAC name is 5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID90364057
Molecular FormulaC39H32BrN7O7S2
Molecular Weight854.76 g/mol
Exact Mass853.10
IUPAC Name5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)N(CCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C39H32BrN7O7S2/c1-19(2)46(10-3-11-47-36-34(35(41)42-17-43-36)45-39(47)56-32-16-31-30(15-27(32)40)52-18-53-31)38(55)44-20-4-7-23(26(12-20)37(50)51)33-24-8-5-21(48)13-28(24)54-29-14-22(49)6-9-25(29)33/h4-9,12-17,19,48H,3,10-11,18H2,1-2H3,(H,44,55)(H,50,51)(H2,41,42,43)
InChIKeyJGTDLDGITGLWMB-UHFFFAOYSA-N
XLogP7.83
TPSA191.09 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.76
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 90364057) is 5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)N(CCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is JGTDLDGITGLWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BrN7O7S2/c1-19(2)46(10-3-11-47-36-34(35(41)42-17-43-36)45-39(47)56-32-16-31-30(15-27(32)40)52-18-53-31)38(55)44-20-4-7-23(26(12-20)37(50)51)33-24-8-5-21(48)13-28(24)54-29-14-22(49)6-9-25(29)33/h4-9,12-17,19,48H,3,10-11,18H2,1-2H3,(H,44,55)(H,50,51)(H2,41,42,43).
What are the key properties of 5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 854.76 g/mol, XLogP of 7.83, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 90364057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).