dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one

C85H85Cl6F4N23O18P2S4 — CID 161079215

About dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one

dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one (PubChem CID 161079215) has the molecular formula C85H85Cl6F4N23O18P2S4 and a molecular weight of 2195.68 g/mol. Its IUPAC name is dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one.

Molecular Properties

• Compound Name: dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one
• PubChem CID: 161079215
• Molecular Formula: C85H85Cl6F4N23O18P2S4
• Molecular Weight: 2195.68 g/mol
• Exact Mass: 2191.29
• IUPAC Name: dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(=S)(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2O)SCc2ccc(Cl)cc2Cl)[C@@H]1F.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F)c1ccccc1.O=c1c2ccccc2nnn1O.S=P(Cl)(Cl)SCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C39H39Cl2F2N10O8PS2.C17H16FN5O4.C15H20FN5O4.C7H5Cl4PS2.C7H5N3O2/c1-4-23-25(42)30(38(59-23)53-17-47-28-33(53)49-39(51-36(28)57)50-34(55)18(2)3)61-62(63,64-14-20-10-11-21(40)12-22(20)41)58-13-24-29(54)26(43)37(60-24)52-16-46-27-31(44-15-45-32(27)52)48-35(56)19-8-6-5-7-9-19;18-11-13(25)10(6-24)27-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9;1-4-7-8(16)10(22)14(25-7)21-5-17-9-11(21)18-15(20-13(9)24)19-12(23)6(2)3;8-6-2-1-5(7(9)3-6)4-14-12(10,11)13;11-7-5-3-1-2-4-6(5)8-9-10(7)12/h5-12,15-18,23-26,29-30,37-38,54H,4,13-14H2,1-3H3,(H,44,45,48,56)(H2,49,50,51,55,57);1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26);5-8,10,14,22H,4H2,1-3H3,(H2,18,19,20,23,24);1-3H,4H2;1-4,12H/t23-,24-,25-,26+,29-,30-,37-,38-,62?;10-,11+,13-,17-;7-,8-,10-,14-;;/m111../s1
• InChIKey: UFRMMOAUAJFRCQ-QLEWNTOMSA-N
• XLogP: 14.26
• TPSA: 535.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2195.68
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one?

The IUPAC name of dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one (CID 161079215) is dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one.

What is the SMILES notation for dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one?

The canonical SMILES for dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(=S)(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2O)SCc2ccc(Cl)cc2Cl)[C@@H]1F.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F)c1ccccc1.O=c1c2ccccc2nnn1O.S=P(Cl)(Cl)SCc1ccc(Cl)cc1Cl.

What is the InChIKey of dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one?

The InChIKey is UFRMMOAUAJFRCQ-QLEWNTOMSA-N. The full InChI is InChI=1S/C39H39Cl2F2N10O8PS2.C17H16FN5O4.C15H20FN5O4.C7H5Cl4PS2.C7H5N3O2/c1-4-23-25(42)30(38(59-23)53-17-47-28-33(53)49-39(51-36(28)57)50-34(55)18(2)3)61-62(63,64-14-20-10-11-21(40)12-22(20)41)58-13-24-29(54)26(43)37(60-24)52-16-46-27-31(44-15-45-32(27)52)48-35(56)19-8-6-5-7-9-19;18-11-13(25)10(6-24)27-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9;1-4-7-8(16)10(22)14(25-7)21-5-17-9-11(21)18-15(20-13(9)24)19-12(23)6(2)3;8-6-2-1-5(7(9)3-6)4-14-12(10,11)13;11-7-5-3-1-2-4-6(5)8-9-10(7)12/h5-12,15-18,23-26,29-30,37-38,54H,4,13-14H2,1-3H3,(H,44,45,48,56)(H2,49,50,51,55,57);1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26);5-8,10,14,22H,4H2,1-3H3,(H2,18,19,20,23,24);1-3H,4H2;1-4,12H/t23-,24-,25-,26+,29-,30-,37-,38-,62?;10-,11+,13-,17-;7-,8-,10-,14-;;/m111../s1.

What are the key properties of dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one?

dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one has a molecular weight of 2195.68 g/mol, XLogP of 14.26, 26 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 161079215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).