2-amino-9-[(1R,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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

C63H71F3N28O28P6S6 — CID 159475161

About 2-amino-9-[(1R,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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 159475161) has the molecular formula C63H71F3N28O28P6S6 and a molecular weight of 2103.67 g/mol. Its IUPAC name is 2-amino-9-[(1R,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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: 159475161
• Molecular Formula: C63H71F3N28O28P6S6
• Molecular Weight: 2103.67 g/mol
• Exact Mass: 2102.17
• IUPAC Name: 2-amino-9-[(1R,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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)OC4C(F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)OC2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4C(F)[C@H](n5nnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)OC2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4[C@H]5OC[C@]4(COP(O)(=S)OC2C3F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1
• InChI: InChI=1S/C22H24FN9O10P2S2.C21H24FN9O9P2S2.C20H23FN10O9P2S2/c23-10-9-3-37-43(34,45)42-15-14-20(31-6-27-11-8(24)1-2-26-16(11)31)40-22(15,4-36-14)5-38-44(35,46)41-13(10)19(39-9)32-7-28-12-17(32)29-21(25)30-18(12)33;22-12-15-11(38-20(12)30-6-26-13-9(23)1-2-25-16(13)30)5-36-41(33,43)39-10-3-8(4-35-42(34,44)40-15)37-19(10)31-7-27-14-17(31)28-21(24)29-18(14)32;21-11-14-10(38-19(11)31-15-12(28-29-31)8(22)1-2-24-15)5-36-41(33,43)39-9-3-7(4-35-42(34,44)40-14)37-18(9)30-6-25-13-16(30)26-20(23)27-17(13)32/h1-2,6-7,9-10,13-15,19-20H,3-5H2,(H2,24,26)(H,34,45)(H,35,46)(H3,25,29,30,33);1-2,6-8,10-12,15,19-20H,3-5H2,(H2,23,25)(H,33,43)(H,34,44)(H3,24,28,29,32);1-2,6-7,9-11,14,18-19H,3-5H2,(H2,22,24)(H,33,43)(H,34,44)(H3,23,26,27,32)/t9-,10?,13?,14-,15?,19-,20-,22-,43?,44?;8-,10?,11+,12?,15?,19+,20+,41?,42?;7-,9?,10+,11?,14?,18+,19+,41?,42?/m100/s1
• InChIKey: LWHCYRWDMREOBZ-SCZGPEDJSA-N
• XLogP: 1.10
• TPSA: 745.44 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 53
• Rotatable Bonds: 6
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.67
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	53

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,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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 159475161) is 2-amino-9-[(1R,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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)OC4C(F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)OC2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4C(F)[C@H](n5nnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)OC2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4[C@H]5OC[C@]4(COP(O)(=S)OC2C3F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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 LWHCYRWDMREOBZ-SCZGPEDJSA-N. The full InChI is InChI=1S/C22H24FN9O10P2S2.C21H24FN9O9P2S2.C20H23FN10O9P2S2/c23-10-9-3-37-43(34,45)42-15-14-20(31-6-27-11-8(24)1-2-26-16(11)31)40-22(15,4-36-14)5-38-44(35,46)41-13(10)19(39-9)32-7-28-12-17(32)29-21(25)30-18(12)33;22-12-15-11(38-20(12)30-6-26-13-9(23)1-2-25-16(13)30)5-36-41(33,43)39-10-3-8(4-35-42(34,44)40-15)37-19(10)31-7-27-14-17(31)28-21(24)29-18(14)32;21-11-14-10(38-19(11)31-15-12(28-29-31)8(22)1-2-24-15)5-36-41(33,43)39-9-3-7(4-35-42(34,44)40-14)37-18(9)30-6-25-13-16(30)26-20(23)27-17(13)32/h1-2,6-7,9-10,13-15,19-20H,3-5H2,(H2,24,26)(H,34,45)(H,35,46)(H3,25,29,30,33);1-2,6-8,10-12,15,19-20H,3-5H2,(H2,23,25)(H,33,43)(H,34,44)(H3,24,28,29,32);1-2,6-7,9-11,14,18-19H,3-5H2,(H2,22,24)(H,33,43)(H,34,44)(H3,23,26,27,32)/t9-,10?,13?,14-,15?,19-,20-,22-,43?,44?;8-,10?,11+,12?,15?,19+,20+,41?,42?;7-,9?,10+,11?,14?,18+,19+,41?,42?/m100/s1.

What are the key properties of 2-amino-9-[(1R,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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 2103.67 g/mol, XLogP of 1.10, 6 rotatable bonds, 15 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,7R,9R,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-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;2-amino-9-[(6R,8R,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(6R,8R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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 159475161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).