bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C66H73F5N24O26P6S7 — CID 158106347

About bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 158106347) has the molecular formula C66H73F5N24O26P6S7 and a molecular weight of 2123.76 g/mol. Its IUPAC name is bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 158106347
• Molecular Formula: C66H73F5N24O26P6S7
• Molecular Weight: 2123.76 g/mol
• Exact Mass: 2122.15
• IUPAC Name: bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(=S)(S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/2C22H24F2N8O9P2S2.C22H25FN8O8P2S3/c2*23-12-10-5-36-42(34,44)40-15-11(39-20(13(15)24)31-4-2-8-9(25)1-3-27-17(8)31)6-37-43(35,45)41-16(12)21(38-10)32-7-28-14-18(32)29-22(26)30-19(14)33;23-14-16-13(37-21(14)30-4-2-10-11(24)1-3-26-17(10)30)7-35-41(43,44)38-12-5-9(6-34-40(33,42)39-16)36-20(12)31-8-27-15-18(31)28-22(25)29-19(15)32/h2*1-4,7,10-13,15-16,20-21H,5-6H2,(H2,25,27)(H,34,44)(H,35,45)(H3,26,29,30,33);1-4,8-9,12-14,16,20-21H,5-7H2,(H2,24,26)(H,33,42)(H,43,44)(H3,25,28,29,32)/t2*10-,11-,12-,13+,15-,16-,20-,21-,42?,43?;9-,12+,13+,14-,16+,20+,21+,40?/m110/s1
• InChIKey: FPWPFPALGFNOFB-PNCZABICSA-N
• XLogP: 4.16
• TPSA: 667.58 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 48
• Rotatable Bonds: 6
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2123.76
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 158106347) is bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(=S)(S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is FPWPFPALGFNOFB-PNCZABICSA-N. The full InChI is InChI=1S/2C22H24F2N8O9P2S2.C22H25FN8O8P2S3/c2*23-12-10-5-36-42(34,44)40-15-11(39-20(13(15)24)31-4-2-8-9(25)1-3-27-17(8)31)6-37-43(35,45)41-16(12)21(38-10)32-7-28-14-18(32)29-22(26)30-19(14)33;23-14-16-13(37-21(14)30-4-2-10-11(24)1-3-26-17(10)30)7-35-41(43,44)38-12-5-9(6-34-40(33,42)39-16)36-20(12)31-8-27-15-18(31)28-22(25)29-19(15)32/h2*1-4,7,10-13,15-16,20-21H,5-6H2,(H2,25,27)(H,34,44)(H,35,45)(H3,26,29,30,33);1-4,8-9,12-14,16,20-21H,5-7H2,(H2,24,26)(H,33,42)(H,43,44)(H3,25,28,29,32)/t2*10-,11-,12-,13+,15-,16-,20-,21-,42?,43?;9-,12+,13+,14-,16+,20+,21+,40?/m110/s1.

What are the key properties of bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 2123.76 g/mol, XLogP of 4.16, 6 rotatable bonds, 15 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9-fluoro-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 158106347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).