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

C47H38F3N7O7S2 — CID 90364073

IUPAC5-[[3-[6-amino-8-[[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1cc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCN(C(=S)Nc2ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c2)C(C)C)OCO3)cc(C(F)(F)F)c1
InChIInChI=1S/C47H38F3N7O7S2/c1-23(2)56(45(65)54-27-5-8-30(34(16-27)44(60)61)40-31-9-6-28(58)17-35(31)64-36-18-29(59)7-10-32(36)40)11-4-12-57-43-41(42(51)52-21-53-43)55-46(57)66-39-20-38-37(62-22-63-38)19-33(39)25-13-24(3)14-26(15-25)47(48,49)50/h5-10,13-21,23,58H,4,11-12,22H2,1-3H3,(H,54,65)(H,60,61)(H2,51,52,53)
InChIKeyHXVQPDIBFVAYLA-UHFFFAOYSA-N
MW933.99 g/mol
LogP10.06
Rot. Bonds11

About 5-[[3-[6-amino-8-[[6-[3-methyl-5-(trifluoromethyl)phenyl]-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-[3-methyl-5-(trifluoromethyl)phenyl]-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 90364073) has the molecular formula C47H38F3N7O7S2 and a molecular weight of 933.99 g/mol. Its IUPAC name is 5-[[3-[6-amino-8-[[6-[3-methyl-5-(trifluoromethyl)phenyl]-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-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID90364073
Molecular FormulaC47H38F3N7O7S2
Molecular Weight933.99 g/mol
Exact Mass933.22
IUPAC Name5-[[3-[6-amino-8-[[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1cc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCN(C(=S)Nc2ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c2)C(C)C)OCO3)cc(C(F)(F)F)c1
InChIInChI=1S/C47H38F3N7O7S2/c1-23(2)56(45(65)54-27-5-8-30(34(16-27)44(60)61)40-31-9-6-28(58)17-35(31)64-36-18-29(59)7-10-32(36)40)11-4-12-57-43-41(42(51)52-21-53-43)55-46(57)66-39-20-38-37(62-22-63-38)19-33(39)25-13-24(3)14-26(15-25)47(48,49)50/h5-10,13-21,23,58H,4,11-12,22H2,1-3H3,(H,54,65)(H,60,61)(H2,51,52,53)
InChIKeyHXVQPDIBFVAYLA-UHFFFAOYSA-N
XLogP10.06
TPSA191.09 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.99
LogP ≤ 510.06
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-[3-methyl-5-(trifluoromethyl)phenyl]-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-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 90364073) is 5-[[3-[6-amino-8-[[6-[3-methyl-5-(trifluoromethyl)phenyl]-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-[3-methyl-5-(trifluoromethyl)phenyl]-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-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Cc1cc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCN(C(=S)Nc2ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c2)C(C)C)OCO3)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3-[6-amino-8-[[6-[3-methyl-5-(trifluoromethyl)phenyl]-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 HXVQPDIBFVAYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38F3N7O7S2/c1-23(2)56(45(65)54-27-5-8-30(34(16-27)44(60)61)40-31-9-6-28(58)17-35(31)64-36-18-29(59)7-10-32(36)40)11-4-12-57-43-41(42(51)52-21-53-43)55-46(57)66-39-20-38-37(62-22-63-38)19-33(39)25-13-24(3)14-26(15-25)47(48,49)50/h5-10,13-21,23,58H,4,11-12,22H2,1-3H3,(H,54,65)(H,60,61)(H2,51,52,53).
What are the key properties of 5-[[3-[6-amino-8-[[6-[3-methyl-5-(trifluoromethyl)phenyl]-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-[3-methyl-5-(trifluoromethyl)phenyl]-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 933.99 g/mol, XLogP of 10.06, 11 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-[3-methyl-5-(trifluoromethyl)phenyl]-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 90364073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).