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

C41H38N8O7S2 — CID 90364058

IUPAC5-[[3-[6-amino-8-[[6-(dimethylamino)-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(cc2N(C)C)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C41H38N8O7S2/c1-21(2)48(12-5-13-49-38-36(37(42)43-19-44-38)46-41(49)58-34-18-33-32(54-20-55-33)17-29(34)47(3)4)40(57)45-22-6-9-25(28(14-22)39(52)53)35-26-10-7-23(50)15-30(26)56-31-16-24(51)8-11-27(31)35/h6-11,14-19,21,50H,5,12-13,20H2,1-4H3,(H,45,57)(H,52,53)(H2,42,43,44)
InChIKeyLIKDJSREHNXHDX-UHFFFAOYSA-N
MW818.94 g/mol
LogP7.13
Rot. Bonds11

About 5-[[3-[6-amino-8-[[6-(dimethylamino)-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-(dimethylamino)-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 90364058) has the molecular formula C41H38N8O7S2 and a molecular weight of 818.94 g/mol. Its IUPAC name is 5-[[3-[6-amino-8-[[6-(dimethylamino)-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-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID90364058
Molecular FormulaC41H38N8O7S2
Molecular Weight818.94 g/mol
Exact Mass818.23
IUPAC Name5-[[3-[6-amino-8-[[6-(dimethylamino)-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(cc2N(C)C)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C41H38N8O7S2/c1-21(2)48(12-5-13-49-38-36(37(42)43-19-44-38)46-41(49)58-34-18-33-32(54-20-55-33)17-29(34)47(3)4)40(57)45-22-6-9-25(28(14-22)39(52)53)35-26-10-7-23(50)15-30(26)56-31-16-24(51)8-11-27(31)35/h6-11,14-19,21,50H,5,12-13,20H2,1-4H3,(H,45,57)(H,52,53)(H2,42,43,44)
InChIKeyLIKDJSREHNXHDX-UHFFFAOYSA-N
XLogP7.13
TPSA194.33 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.94
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[[3-[6-amino-8-[[6-(dimethylamino)-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-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 90364058) is 5-[[3-[6-amino-8-[[6-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(cc2N(C)C)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-(dimethylamino)-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 LIKDJSREHNXHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N8O7S2/c1-21(2)48(12-5-13-49-38-36(37(42)43-19-44-38)46-41(49)58-34-18-33-32(54-20-55-33)17-29(34)47(3)4)40(57)45-22-6-9-25(28(14-22)39(52)53)35-26-10-7-23(50)15-30(26)56-31-16-24(51)8-11-27(31)35/h6-11,14-19,21,50H,5,12-13,20H2,1-4H3,(H,45,57)(H,52,53)(H2,42,43,44).
What are the key properties of 5-[[3-[6-amino-8-[[6-(dimethylamino)-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-(dimethylamino)-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 818.94 g/mol, XLogP of 7.13, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[6-amino-8-[[6-(dimethylamino)-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 90364058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).