bis(2-amino-9-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C69H72F5N25O25P6S8 — CID 157074662

About bis(2-amino-9-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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 157074662) has the molecular formula C69H72F5N25O25P6S8 and a molecular weight of 2188.86 g/mol. Its IUPAC name is bis(2-amino-9-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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: 157074662
• Molecular Formula: C69H72F5N25O25P6S8
• Molecular Weight: 2188.86 g/mol
• Exact Mass: 2187.12
• IUPAC Name: bis(2-amino-9-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: C#C[C@@]12COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]1C[C@H](n1cc(F)c4c(N)ccnc41)O2)S[C@H]3n1cnc2c(=O)[nH]c(N)nc21.C#C[C@@]12COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]1C[C@H](n1cc(F)c4c(N)ccnc41)O2)S[C@H]3n1cnc2c(=O)[nH]c(N)nc21.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/2C24H24F2N8O8P2S3.C21H24FN9O9P2S2/c2*1-2-24-8-39-44(37,46)42-18-16(26)12(47-22(18)34-9-30-17-20(34)31-23(28)32-21(17)35)7-38-43(36,45)41-13(24)5-14(40-24)33-6-10(25)15-11(27)3-4-29-19(15)33;22-14-12-6-36-41(33,43)39-10-3-9(8-4-27-31-13(23)1-2-25-17(8)31)37-11(10)5-35-42(34,44)40-16(14)20(38-12)30-7-26-15-18(30)28-21(24)29-19(15)32/h2*1,3-4,6,9,12-14,16,18,22H,5,7-8H2,(H2,27,29)(H,36,45)(H,37,46)(H3,28,31,32,35);1-2,4,7,9-12,14,16,20H,3,5-6,23H2,(H,33,43)(H,34,44)(H3,24,28,29,32)/t2*12-,13+,14-,16-,18-,22-,24-,43?,44?;9-,10+,11-,12-,14-,16-,20-,41?,42?/m111/s1
• InChIKey: ACVHEUBBDJMPIE-SEKFDPABSA-N
• XLogP: 5.10
• TPSA: 678.56 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 49
• Rotatable Bonds: 6
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2188.86
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-9-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 157074662) is bis(2-amino-9-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is C#C[C@@]12COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]1C[C@H](n1cc(F)c4c(N)ccnc41)O2)S[C@H]3n1cnc2c(=O)[nH]c(N)nc21.C#C[C@@]12COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]1C[C@H](n1cc(F)c4c(N)ccnc41)O2)S[C@H]3n1cnc2c(=O)[nH]c(N)nc21.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)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-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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 ACVHEUBBDJMPIE-SEKFDPABSA-N. The full InChI is InChI=1S/2C24H24F2N8O8P2S3.C21H24FN9O9P2S2/c2*1-2-24-8-39-44(37,46)42-18-16(26)12(47-22(18)34-9-30-17-20(34)31-23(28)32-21(17)35)7-38-43(36,45)41-13(24)5-14(40-24)33-6-10(25)15-11(27)3-4-29-19(15)33;22-14-12-6-36-41(33,43)39-10-3-9(8-4-27-31-13(23)1-2-25-17(8)31)37-11(10)5-35-42(34,44)40-16(14)20(38-12)30-7-26-15-18(30)28-21(24)29-19(15)32/h2*1,3-4,6,9,12-14,16,18,22H,5,7-8H2,(H2,27,29)(H,36,45)(H,37,46)(H3,28,31,32,35);1-2,4,7,9-12,14,16,20H,3,5-6,23H2,(H,33,43)(H,34,44)(H3,24,28,29,32)/t2*12-,13+,14-,16-,18-,22-,24-,43?,44?;9-,10+,11-,12-,14-,16-,20-,41?,42?/m111/s1.

What are the key properties of bis(2-amino-9-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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 2188.86 g/mol, XLogP of 5.10, 6 rotatable bonds, 15 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-9-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-6-ethynyl-18-fluoro-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);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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 157074662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).