5-[[3-[6-amino-8-[[6-[3,5-bis(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

C47H35F6N7O7S2 — CID 90367898

IUPAC5-[[3-[6-amino-8-[[6-[3,5-bis(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
SMILESCC(C)N(CCCn1c(Sc2cc3c(cc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C47H35F6N7O7S2/c1-22(2)59(44(68)57-26-4-7-29(33(15-26)43(63)64)39-30-8-5-27(61)16-34(30)67-35-17-28(62)6-9-31(35)39)10-3-11-60-42-40(41(54)55-20-56-42)58-45(60)69-38-19-37-36(65-21-66-37)18-32(38)23-12-24(46(48,49)50)14-25(13-23)47(51,52)53/h4-9,12-20,22,61H,3,10-11,21H2,1-2H3,(H,57,68)(H,63,64)(H2,54,55,56)
InChIKeyDJOUFSLTLFLFMG-UHFFFAOYSA-N
MW987.96 g/mol
LogP10.77
Rot. Bonds11

About 5-[[3-[6-amino-8-[[6-[3,5-bis(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-[3,5-bis(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 90367898) has the molecular formula C47H35F6N7O7S2 and a molecular weight of 987.96 g/mol. Its IUPAC name is 5-[[3-[6-amino-8-[[6-[3,5-bis(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-[3,5-bis(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 CID90367898
Molecular FormulaC47H35F6N7O7S2
Molecular Weight987.96 g/mol
Exact Mass987.19
IUPAC Name5-[[3-[6-amino-8-[[6-[3,5-bis(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
SMILESCC(C)N(CCCn1c(Sc2cc3c(cc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C47H35F6N7O7S2/c1-22(2)59(44(68)57-26-4-7-29(33(15-26)43(63)64)39-30-8-5-27(61)16-34(30)67-35-17-28(62)6-9-31(35)39)10-3-11-60-42-40(41(54)55-20-56-42)58-45(60)69-38-19-37-36(65-21-66-37)18-32(38)23-12-24(46(48,49)50)14-25(13-23)47(51,52)53/h4-9,12-20,22,61H,3,10-11,21H2,1-2H3,(H,57,68)(H,63,64)(H2,54,55,56)
InChIKeyDJOUFSLTLFLFMG-UHFFFAOYSA-N
XLogP10.77
TPSA191.09 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.96
LogP ≤ 510.77
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-[3,5-bis(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-[3,5-bis(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 90367898) is 5-[[3-[6-amino-8-[[6-[3,5-bis(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-[3,5-bis(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-[3,5-bis(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 CC(C)N(CCCn1c(Sc2cc3c(cc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)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-[3,5-bis(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 DJOUFSLTLFLFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35F6N7O7S2/c1-22(2)59(44(68)57-26-4-7-29(33(15-26)43(63)64)39-30-8-5-27(61)16-34(30)67-35-17-28(62)6-9-31(35)39)10-3-11-60-42-40(41(54)55-20-56-42)58-45(60)69-38-19-37-36(65-21-66-37)18-32(38)23-12-24(46(48,49)50)14-25(13-23)47(51,52)53/h4-9,12-20,22,61H,3,10-11,21H2,1-2H3,(H,57,68)(H,63,64)(H2,54,55,56).
What are the key properties of 5-[[3-[6-amino-8-[[6-[3,5-bis(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-[3,5-bis(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 987.96 g/mol, XLogP of 10.77, 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-[3,5-bis(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 90367898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).