disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate

C79H127F2N21Na2O20P4S4Si2+2 — CID 163635207

About disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate

disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate (PubChem CID 163635207) has the molecular formula C79H127F2N21Na2O20P4S4Si2+2 and a molecular weight of 2083.32 g/mol. Its IUPAC name is disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate
• PubChem CID: 163635207
• Molecular Formula: C79H127F2N21Na2O20P4S4Si2+2
• Molecular Weight: 2083.32 g/mol
• Exact Mass: 2081.67
• IUPAC Name: disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C2OP(O)(=S)OC[C@H]3O[C@@H](n4cc5c6c(ncnc64)CCCC5)[C@H](F)[C@@H]3OP(=O)([S-])OC[C@H]1O[C@H]2n1cnc2c(N)nc(NCCCC(=O)OCC[Si](C)(C)C)nc21.CC[NH+](CC)CC.CC[NH+](CC)CC.NCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP([O-])(=S)O[C@H]5[C@@H](F)[C@H](n6cc7c8c(ncnc86)CCCC7)O[C@@H]5COP(O)(=S)O[C@@H]3[C@@H]4O)c2n1.[Na+].[Na+]
• InChI: InChI=1S/C40H62FN9O11P2S2Si2.C27H35FN10O9P2S2.2C6H15N.2Na/c1-40(2,3)67(7,8)61-32-26-20-56-62(52,64)59-31-25(57-37(29(31)41)49-18-23-12-9-10-13-24-28(23)35(49)45-21-44-24)19-55-63(53,65)60-33(32)38(58-26)50-22-46-30-34(42)47-39(48-36(30)50)43-15-11-14-27(51)54-16-17-66(4,5)6;28-17-20-15(45-25(17)37-7-12-3-1-2-4-13-16(12)23(37)33-10-32-13)9-43-49(41,51)47-21-19(39)14(8-42-48(40,50)46-20)44-26(21)38-11-34-18-22(30)35-27(31-6-5-29)36-24(18)38;2*1-4-7(5-2)6-3;;/h18,21-22,25-26,29,31-33,37-38H,9-17,19-20H2,1-8H3,(H,52,64)(H,53,65)(H3,42,43,47,48);7,10-11,14-15,17,19-21,25-26,39H,1-6,8-9,29H2,(H,40,50)(H,41,51)(H3,30,31,35,36);2*4-6H2,1-3H3;;/q;;;;2*+1/t25-,26-,29-,31-,32-,33?,37-,38-,62?,63?;14-,15-,17-,19-,20-,21-,25-,26-,48?,49?;;;;/m11..../s1
• InChIKey: RYQBRGSIWKCGPV-MMJYVGAISA-N
• XLogP: 1.10
• TPSA: 506.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2083.32
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate?

The IUPAC name of disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate (CID 163635207) is disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate.

What is the SMILES notation for disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate?

The canonical SMILES for disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate is CC(C)(C)[Si](C)(C)O[C@H]1C2OP(O)(=S)OC[C@H]3O[C@@H](n4cc5c6c(ncnc64)CCCC5)[C@H](F)[C@@H]3OP(=O)([S-])OC[C@H]1O[C@H]2n1cnc2c(N)nc(NCCCC(=O)OCC[Si](C)(C)C)nc21.CC[NH+](CC)CC.CC[NH+](CC)CC.NCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP([O-])(=S)O[C@H]5[C@@H](F)[C@H](n6cc7c8c(ncnc86)CCCC7)O[C@@H]5COP(O)(=S)O[C@@H]3[C@@H]4O)c2n1.[Na+].[Na+].

What is the InChIKey of disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate?

The InChIKey is RYQBRGSIWKCGPV-MMJYVGAISA-N. The full InChI is InChI=1S/C40H62FN9O11P2S2Si2.C27H35FN10O9P2S2.2C6H15N.2Na/c1-40(2,3)67(7,8)61-32-26-20-56-62(52,64)59-31-25(57-37(29(31)41)49-18-23-12-9-10-13-24-28(23)35(49)45-21-44-24)19-55-63(53,65)60-33(32)38(58-26)50-22-46-30-34(42)47-39(48-36(30)50)43-15-11-14-27(51)54-16-17-66(4,5)6;28-17-20-15(45-25(17)37-7-12-3-1-2-4-13-16(12)23(37)33-10-32-13)9-43-49(41,51)47-21-19(39)14(8-42-48(40,50)46-20)44-26(21)38-11-34-18-22(30)35-27(31-6-5-29)36-24(18)38;2*1-4-7(5-2)6-3;;/h18,21-22,25-26,29,31-33,37-38H,9-17,19-20H2,1-8H3,(H,52,64)(H,53,65)(H3,42,43,47,48);7,10-11,14-15,17,19-21,25-26,39H,1-6,8-9,29H2,(H,40,50)(H,41,51)(H3,30,31,35,36);2*4-6H2,1-3H3;;/q;;;;2*+1/t25-,26-,29-,31-,32-,33?,37-,38-,62?,63?;14-,15-,17-,19-,20-,21-,25-,26-,48?,49?;;;;/m11..../s1.

What are the key properties of disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate?

disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate has a molecular weight of 2083.32 g/mol, XLogP of 1.10, 23 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(1R,6R,8R,9R,10R,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-9-fluoro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;bis(triethylazanium);2-trimethylsilylethyl 4-[[6-amino-9-[(6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]butanoate is sourced from PubChem (CID 163635207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).