2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)

C172H196F4N72O77P16S23 — CID 160812977

About 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one) (PubChem CID 160812977) has the molecular formula C172H196F4N72O77P16S23 and a molecular weight of 5813.00 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one).

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)
• PubChem CID: 160812977
• Molecular Formula: C172H196F4N72O77P16S23
• Molecular Weight: 5813.00 g/mol
• Exact Mass: 5808.29
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4[C@@H]5OC[C@]4(COP(O)(=S)O[C@H]2C3O)O[C@H]5n2cnc3c(N)ccnc32)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]3O)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]3O)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]3O)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]3O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1
• InChI: InChI=1S/C22H25N9O11P2S2.3C22H25N9O10P2S3.4C21H24FN9O9P2S3/c23-8-1-2-25-16-10(8)26-6-30(16)20-14-15-22(40-20,4-36-14)5-38-44(35,46)41-13-12(32)9(3-37-43(34,45)42-15)39-19(13)31-7-27-11-17(31)28-21(24)29-18(11)33;3*23-8-1-2-25-16-10(8)26-6-30(16)19-14-15-22(39-19,4-36-14)5-38-43(35,45)40-13-12(32)9(3-37-42(34,44)41-15)46-20(13)31-7-27-11-17(31)28-21(24)29-18(11)33;4*22-10-14-8(38-19(10)30-5-26-11-7(23)1-2-25-16(11)30)3-36-41(34,43)40-15-13(32)9(4-37-42(35,44)39-14)45-20(15)31-6-27-12-17(31)28-21(24)29-18(12)33/h1-2,6-7,9,12-15,19-20,32H,3-5H2,(H2,23,25)(H,34,45)(H,35,46)(H3,24,28,29,33);3*1-2,6-7,9,12-15,19-20,32H,3-5H2,(H2,23,25)(H,34,44)(H,35,45)(H3,24,28,29,33);4*1-2,5-6,8-10,13-15,19-20,32H,3-4H2,(H2,23,25)(H,34,43)(H,35,44)(H3,24,28,29,33)/t9-,12?,13+,14+,15?,19-,20-,22-,43?,44?;3*9-,12-,13-,14-,15+,19-,20-,22-,42?,43?;4*8-,9-,10+,13-,14-,15-,19-,20-,41?,42?/m11111111/s1
• InChIKey: SENRDTQAIVSKCY-XYJBENCGSA-N
• XLogP: -0.65
• TPSA: 2068.27 Ų
• H-Bond Donors: 48
• H-Bond Acceptors: 148
• Rotatable Bonds: 16
• Heavy Atoms: 364
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5813.00
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	48
H-Bond Acceptors ≤ 10	148

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one) (CID 160812977) is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one).

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one) is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4[C@@H]5OC[C@]4(COP(O)(=S)O[C@H]2C3O)O[C@H]5n2cnc3c(N)ccnc32)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]3O)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]3O)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]3O)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]3O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)?

The InChIKey is SENRDTQAIVSKCY-XYJBENCGSA-N. The full InChI is InChI=1S/C22H25N9O11P2S2.3C22H25N9O10P2S3.4C21H24FN9O9P2S3/c23-8-1-2-25-16-10(8)26-6-30(16)20-14-15-22(40-20,4-36-14)5-38-44(35,46)41-13-12(32)9(3-37-43(34,45)42-15)39-19(13)31-7-27-11-17(31)28-21(24)29-18(11)33;3*23-8-1-2-25-16-10(8)26-6-30(16)19-14-15-22(39-19,4-36-14)5-38-43(35,45)40-13-12(32)9(3-37-42(34,44)41-15)46-20(13)31-7-27-11-17(31)28-21(24)29-18(11)33;4*22-10-14-8(38-19(10)30-5-26-11-7(23)1-2-25-16(11)30)3-36-41(34,43)40-15-13(32)9(4-37-42(35,44)39-14)45-20(15)31-6-27-12-17(31)28-21(24)29-18(12)33/h1-2,6-7,9,12-15,19-20,32H,3-5H2,(H2,23,25)(H,34,45)(H,35,46)(H3,24,28,29,33);3*1-2,6-7,9,12-15,19-20,32H,3-5H2,(H2,23,25)(H,34,44)(H,35,45)(H3,24,28,29,33);4*1-2,5-6,8-10,13-15,19-20,32H,3-4H2,(H2,23,25)(H,34,43)(H,35,44)(H3,24,28,29,33)/t9-,12?,13+,14+,15?,19-,20-,22-,43?,44?;3*9-,12-,13-,14-,15+,19-,20-,22-,42?,43?;4*8-,9-,10+,13-,14-,15-,19-,20-,41?,42?/m11111111/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)?

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one) has a molecular weight of 5813.00 g/mol, XLogP of -0.65, 16 rotatable bonds, 48 hydrogen bond donors, and 148 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-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;tris(2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-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);2-amino-9-[(1R,6S,7R,9R,15S,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;tris(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one) is sourced from PubChem (CID 160812977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).