2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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)

C63H67F8N27O26P6S7 — CID 160798812

About 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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) (PubChem CID 160798812) has the molecular formula C63H67F8N27O26P6S7 and a molecular weight of 2180.69 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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).

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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)
• PubChem CID: 160798812
• Molecular Formula: C63H67F8N27O26P6S7
• Molecular Weight: 2180.69 g/mol
• Exact Mass: 2179.11
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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)
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@H]3F)c(=O)[nH]1
• InChI: InChI=1S/2C21H22F3N9O9P2S2.C21H23F2N9O8P2S3/c2*22-10-13-8(39-18(10)32-5-28-11-7(25)1-2-27-15(11)32)3-37-44(36,46)42-14-19(33-6-29-12-16(33)30-20(26)31-17(12)34)40-9(21(14,23)24)4-38-43(35,45)41-13;22-10-9-4-37-42(35,44)39-14-8(38-19(11(14)23)31-5-27-12-7(24)1-2-26-16(12)31)3-36-41(34,43)40-15(10)20(45-9)32-6-28-13-17(32)29-21(25)30-18(13)33/h2*1-2,5-6,8-10,13-14,18-19H,3-4H2,(H2,25,27)(H,35,45)(H,36,46)(H3,26,30,31,34);1-2,5-6,8-11,14-15,19-20H,3-4H2,(H2,24,26)(H,34,43)(H,35,44)(H3,25,29,30,33)/t2*8-,9-,10+,13-,14+,18-,19-,43?,44?;8-,9-,10+,11+,14-,15-,19-,20-,41?,42?/m111/s1
• InChIKey: SCUGCAMVVWWBJY-XEWNWUHQSA-N
• XLogP: 3.48
• TPSA: 714.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 51
• Rotatable Bonds: 6
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.69
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	51

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 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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)?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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) (CID 160798812) is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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).

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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)?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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) is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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)?

The InChIKey is SCUGCAMVVWWBJY-XEWNWUHQSA-N. The full InChI is InChI=1S/2C21H22F3N9O9P2S2.C21H23F2N9O8P2S3/c2*22-10-13-8(39-18(10)32-5-28-11-7(25)1-2-27-15(11)32)3-37-44(36,46)42-14-19(33-6-29-12-16(33)30-20(26)31-17(12)34)40-9(21(14,23)24)4-38-43(35,45)41-13;22-10-9-4-37-42(35,44)39-14-8(38-19(11(14)23)31-5-27-12-7(24)1-2-26-16(12)31)3-36-41(34,43)40-15(10)20(45-9)32-6-28-13-17(32)29-21(25)30-18(13)33/h2*1-2,5-6,8-10,13-14,18-19H,3-4H2,(H2,25,27)(H,35,45)(H,36,46)(H3,26,30,31,34);1-2,5-6,8-11,14-15,19-20H,3-4H2,(H2,24,26)(H,34,43)(H,35,44)(H3,25,29,30,33)/t2*8-,9-,10+,13-,14+,18-,19-,43?,44?;8-,9-,10+,11+,14-,15-,19-,20-,41?,42?/m111/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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) has a molecular weight of 2180.69 g/mol, XLogP of 3.48, 6 rotatable bonds, 15 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-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)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-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) is sourced from PubChem (CID 160798812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).