6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid

C58H72F2N12O14P3S+ — CID 166730664

About 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid

6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid (PubChem CID 166730664) has the molecular formula C58H72F2N12O14P3S+ and a molecular weight of 1324.27 g/mol. Its IUPAC name is 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid.

Molecular Properties

• Compound Name: 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid
• PubChem CID: 166730664
• Molecular Formula: C58H72F2N12O14P3S+
• Molecular Weight: 1324.27 g/mol
• Exact Mass: 1323.42
• IUPAC Name: 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid
• SMILES: CP(O)OCCCCCCNC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCCC(=O)NCC(=O)Nc3ccc(CSP4(=O)OC[C@H]5OC[C@H](F)[C@@H]5O[P+](=O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](F)[C@@H]5O4)cc3)c2-c2ccccc21
• InChI: InChI=1S/C58H71F2N12O14P3S/c1-87(77)81-28-14-3-2-12-26-62-46(73)20-10-11-21-49(76)70-30-38-15-6-7-16-40(38)51-53(41-17-8-9-18-43(41)70)72(69-68-51)27-13-4-5-19-47(74)63-29-48(75)67-39-24-22-37(23-25-39)34-90-89(79)83-33-44-54(42(59)31-80-44)85-88(78)82-32-45-55(86-89)50(60)58(84-45)71-36-66-52-56(61)64-35-65-57(52)71/h6-9,15-18,22-25,35-36,42,44-45,50,54-55,58,77H,2-5,10-14,19-21,26-34H2,1H3,(H4-,61,62,63,64,65,67,73,74,75)/p+1/t42-,44+,45+,50+,54-,55+,58+,87?,89?/m0/s1
• InChIKey: RQNVRIQAPZGOEZ-DJYOYWLOSA-O
• XLogP: 9.17
• TPSA: 326.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.27
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid?

The IUPAC name of 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid (CID 166730664) is 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid.

What is the SMILES notation for 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid?

The canonical SMILES for 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid is CP(O)OCCCCCCNC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCCC(=O)NCC(=O)Nc3ccc(CSP4(=O)OC[C@H]5OC[C@H](F)[C@@H]5O[P+](=O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](F)[C@@H]5O4)cc3)c2-c2ccccc21.

What is the InChIKey of 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid?

The InChIKey is RQNVRIQAPZGOEZ-DJYOYWLOSA-O. The full InChI is InChI=1S/C58H71F2N12O14P3S/c1-87(77)81-28-14-3-2-12-26-62-46(73)20-10-11-21-49(76)70-30-38-15-6-7-16-40(38)51-53(41-17-8-9-18-43(41)70)72(69-68-51)27-13-4-5-19-47(74)63-29-48(75)67-39-24-22-37(23-25-39)34-90-89(79)83-33-44-54(42(59)31-80-44)85-88(78)82-32-45-55(86-89)50(60)58(84-45)71-36-66-52-56(61)64-35-65-57(52)71/h6-9,15-18,22-25,35-36,42,44-45,50,54-55,58,77H,2-5,10-14,19-21,26-34H2,1H3,(H4-,61,62,63,64,65,67,73,74,75)/p+1/t42-,44+,45+,50+,54-,55+,58+,87?,89?/m0/s1.

What are the key properties of 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid?

6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid has a molecular weight of 1324.27 g/mol, XLogP of 9.17, 26 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[5-[6-[[2-[4-[[(1R,6R,9S,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexanoyl]amino]hexoxy-methylphosphinous acid is sourced from PubChem (CID 166730664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).