[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate

C71H97F4N17O28P4S — CID 165004340

About [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate

[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 165004340) has the molecular formula C71H97F4N17O28P4S and a molecular weight of 1868.60 g/mol. Its IUPAC name is [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 165004340
• Molecular Formula: C71H97F4N17O28P4S
• Molecular Weight: 1868.60 g/mol
• Exact Mass: 1867.53
• IUPAC Name: [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP1(=O)CO[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(OCOC(=O)C(C)(C)C)O[C@@H]2[C@H](F)[C@@H](CO1)O[C@H]2n1cnc2c1N=CCC2=O.CCCCCCCCCCCCCCOC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F
• InChI: InChI=1S/C37H53F2N9O13P2S.C34H44F2N8O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-54-37(50)56-22-64-63(53)58-16-24-29(26(39)35(60-24)47-19-45-27-31(40)41-17-42-32(27)47)55-21-62(51,52)57-15-23-25(38)30(61-63)36(59-23)48-20-46-28-33(48)43-18-44-34(28)49;1-33(2,3)31(46)50-14-55-60(48)16-52-24-19(58-29(21(24)36)43-13-42-23-26(37)39-11-40-28(23)43)10-54-61(49,56-15-51-32(47)34(4,5)6)59-25-20(35)18(9-53-60)57-30(25)44-12-41-22-17(45)7-8-38-27(22)44/h17-20,23-26,29-30,35-36H,2-16,21-22H2,1H3,(H,51,52)(H2,40,41,42)(H,43,44,49);8,11-13,18-21,24-25,29-30H,7,9-10,14-16H2,1-6H3,(H2,37,39,40)/t23-,24-,25-,26-,29-,30-,35-,36-,63?;18-,19-,20-,21-,24-,25-,29-,30-,60?,61?/m11/s1
• InChIKey: ISRWMEOSTLBHNA-RBGVDZDHSA-N
• XLogP: 10.89
• TPSA: 555.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 26
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.60
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate (CID 165004340) is [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP1(=O)CO[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(OCOC(=O)C(C)(C)C)O[C@@H]2[C@H](F)[C@@H](CO1)O[C@H]2n1cnc2c1N=CCC2=O.CCCCCCCCCCCCCCOC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F.

What is the InChIKey of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is ISRWMEOSTLBHNA-RBGVDZDHSA-N. The full InChI is InChI=1S/C37H53F2N9O13P2S.C34H44F2N8O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-54-37(50)56-22-64-63(53)58-16-24-29(26(39)35(60-24)47-19-45-27-31(40)41-17-42-32(27)47)55-21-62(51,52)57-15-23-25(38)30(61-63)36(59-23)48-20-46-28-33(48)43-18-44-34(28)49;1-33(2,3)31(46)50-14-55-60(48)16-52-24-19(58-29(21(24)36)43-13-42-23-26(37)39-11-40-28(23)43)10-54-61(49,56-15-51-32(47)34(4,5)6)59-25-20(35)18(9-53-60)57-30(25)44-12-41-22-17(45)7-8-38-27(22)44/h17-20,23-26,29-30,35-36H,2-16,21-22H2,1H3,(H,51,52)(H2,40,41,42)(H,43,44,49);8,11-13,18-21,24-25,29-30H,7,9-10,14-16H2,1-6H3,(H2,37,39,40)/t23-,24-,25-,26-,29-,30-,35-,36-,63?;18-,19-,20-,21-,24-,25-,29-,30-,60?,61?/m11/s1.

What are the key properties of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate?

[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 1868.60 g/mol, XLogP of 10.89, 26 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 165004340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).