[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen

C78H95ClF2N22O25P5S2+ — CID 159159820

About [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen

[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen (PubChem CID 159159820) has the molecular formula C78H95ClF2N22O25P5S2+ and a molecular weight of 2033.20 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen
• PubChem CID: 159159820
• Molecular Formula: C78H95ClF2N22O25P5S2+
• Molecular Weight: 2033.20 g/mol
• Exact Mass: 2031.46
• IUPAC Name: [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen
• SMILES: C.C.C.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=S)(OCCC#N)O[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(OCCC#N)O[C@H]3C[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)[C@@H](F)[C@H]2O[P+](=O)O)c(=O)[nH]1.CP(=O)(Cl)Oc1ccccc1.[H][H]
• InChI: InChI=1S/C34H36FN11O12P2S.C34H36FN11O11P2S.C7H8ClO2P.3CH4.H2/c1-17(2)30(48)43-34-42-29-25(32(50)44-34)40-16-46(29)33-26(57-59(51)52)23(35)21(56-33)13-54-60(61,53-10-6-9-36)58-19-11-22(55-20(19)12-47)45-15-39-24-27(37-14-38-28(24)45)41-31(49)18-7-4-3-5-8-18;1-17(2)30(47)43-34-42-29-25(32(49)44-34)40-16-46(29)33-26-23(35)21(55-33)13-53-59(60,52-10-6-9-36)57-19-11-22(54-20(19)12-51-58(50)56-26)45-15-39-24-27(37-14-38-28(24)45)41-31(48)18-7-4-3-5-8-18;1-11(8,9)10-7-5-3-2-4-6-7;;;;/h3-5,7-8,14-17,19-23,26,33,47H,6,10-13H2,1-2H3,(H3-,37,38,41,42,43,44,48,49,50,51,52);3-5,7-8,14-17,19-23,26,33,50H,6,10-13H2,1-2H3,(H,37,38,41,48)(H2,42,43,44,47,49);2-6H,1H3;3*1H4;1H/p+1/t19-,20+,21+,22+,23+,26+,33+,60?;19-,20+,21+,22+,23+,26+,33+,58?,59?;;;;;/m00...../s1
• InChIKey: TVCBDIVIQFDVDM-ATKWWIOMSA-O
• XLogP: 11.71
• TPSA: 602.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2033.20
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen?

The IUPAC name of [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen (CID 159159820) is [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen?

The canonical SMILES for [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen is C.C.C.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=S)(OCCC#N)O[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(OCCC#N)O[C@H]3C[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)[C@@H](F)[C@H]2O[P+](=O)O)c(=O)[nH]1.CP(=O)(Cl)Oc1ccccc1.[H][H].

What is the InChIKey of [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen?

The InChIKey is TVCBDIVIQFDVDM-ATKWWIOMSA-O. The full InChI is InChI=1S/C34H36FN11O12P2S.C34H36FN11O11P2S.C7H8ClO2P.3CH4.H2/c1-17(2)30(48)43-34-42-29-25(32(50)44-34)40-16-46(29)33-26(57-59(51)52)23(35)21(56-33)13-54-60(61,53-10-6-9-36)58-19-11-22(55-20(19)12-47)45-15-39-24-27(37-14-38-28(24)45)41-31(49)18-7-4-3-5-8-18;1-17(2)30(47)43-34-42-29-25(32(49)44-34)40-16-46(29)33-26-23(35)21(55-33)13-53-59(60,52-10-6-9-36)57-19-11-22(54-20(19)12-51-58(50)56-26)45-15-39-24-27(37-14-38-28(24)45)41-31(48)18-7-4-3-5-8-18;1-11(8,9)10-7-5-3-2-4-6-7;;;;/h3-5,7-8,14-17,19-23,26,33,47H,6,10-13H2,1-2H3,(H3-,37,38,41,42,43,44,48,49,50,51,52);3-5,7-8,14-17,19-23,26,33,50H,6,10-13H2,1-2H3,(H,37,38,41,48)(H2,42,43,44,47,49);2-6H,1H3;3*1H4;1H/p+1/t19-,20+,21+,22+,23+,26+,33+,60?;19-,20+,21+,22+,23+,26+,33+,58?,59?;;;;;/m00...../s1.

What are the key properties of [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen?

[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen has a molecular weight of 2033.20 g/mol, XLogP of 11.71, 28 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen is sourced from PubChem (CID 159159820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).