5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)

C60H64F8N30O24P6S9 — CID 160674103

About 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)

5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) (PubChem CID 160674103) has the molecular formula C60H64F8N30O24P6S9 and a molecular weight of 2215.79 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one).

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)
• PubChem CID: 160674103
• Molecular Formula: C60H64F8N30O24P6S9
• Molecular Weight: 2215.79 g/mol
• Exact Mass: 2214.05
• IUPAC Name: 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(nnn2[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/2C20H21F3N10O8P2S3.C20H22F2N10O8P2S3/c2*21-9-8-4-38-43(36,45)41-13-7(39-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)3-37-42(35,44)40-12(9)17(46-8)32-5-27-11-15(32)28-19(25)29-16(11)34;21-9-8-4-37-42(35,44)39-13-7(38-18(10(13)22)31-5-26-11-6(23)1-2-25-15(11)31)3-36-41(34,43)40-14(9)19(45-8)32-16-12(29-30-32)17(33)28-20(24)27-16/h2*1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,44)(H,36,45)(H3,25,28,29,34);1-2,5,7-10,13-14,18-19H,3-4H2,(H2,23,25)(H,34,43)(H,35,44)(H3,24,27,28,33)/t2*7-,8-,9+,12-,13-,17-,18-,42?,43?;7-,8-,9-,10+,13-,14-,18-,19-,41?,42?/m111/s1
• InChIKey: RNHRGJKXKWBXMN-NHYSEMMXSA-N
• XLogP: 3.10
• TPSA: 734.30 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 54
• Rotatable Bonds: 6
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2215.79
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	54

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 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)?

The IUPAC name of 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) (CID 160674103) is 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one).

What is the SMILES notation for 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)?

The canonical SMILES for 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) is Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(nnn2[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 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)?

The InChIKey is RNHRGJKXKWBXMN-NHYSEMMXSA-N. The full InChI is InChI=1S/2C20H21F3N10O8P2S3.C20H22F2N10O8P2S3/c2*21-9-8-4-38-43(36,45)41-13-7(39-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)3-37-42(35,44)40-12(9)17(46-8)32-5-27-11-15(32)28-19(25)29-16(11)34;21-9-8-4-37-42(35,44)39-13-7(38-18(10(13)22)31-5-26-11-6(23)1-2-25-15(11)31)3-36-41(34,43)40-14(9)19(45-8)32-16-12(29-30-32)17(33)28-20(24)27-16/h2*1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,44)(H,36,45)(H3,25,28,29,34);1-2,5,7-10,13-14,18-19H,3-4H2,(H2,23,25)(H,34,43)(H,35,44)(H3,24,27,28,33)/t2*7-,8-,9+,12-,13-,17-,18-,42?,43?;7-,8-,9-,10+,13-,14-,18-,19-,41?,42?/m111/s1.

What are the key properties of 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)?

5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) has a molecular weight of 2215.79 g/mol, XLogP of 3.10, 6 rotatable bonds, 15 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-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]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) is sourced from PubChem (CID 160674103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).