bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one

C72H72F3N27O30P6S6 — CID 162205270

About bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one

bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one (PubChem CID 162205270) has the molecular formula C72H72F3N27O30P6S6 and a molecular weight of 2230.77 g/mol. Its IUPAC name is bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one
• PubChem CID: 162205270
• Molecular Formula: C72H72F3N27O30P6S6
• Molecular Weight: 2230.77 g/mol
• Exact Mass: 2229.16
• IUPAC Name: bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one
• SMILES: Nc1ccnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(=O)n5ccnc5[nH]c42)[C@H](OP(=O)(S)OC3)[C@@H]1F.Nc1ccnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(=O)n5ccnc5[nH]c42)[C@H](OP(O)(=S)OC3)[C@@H]1F.Nc1ccnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(=O)n5ccnc5[nH]c42)[C@H](OP(O)(=S)OC3)[C@@H]1F
• InChI: InChI=1S/3C24H24FN9O10P2S2/c3*25-12-11-5-39-45(36,47)44-17-16-22(33-8-29-13-10(26)1-2-27-18(13)33)42-24(17,6-38-16)7-40-46(37,48)43-15(12)21(41-11)34-9-30-14-19(34)31-23-28-3-4-32(23)20(14)35/h3*1-4,8-9,11-12,15-17,21-22H,5-7H2,(H2,26,27)(H,28,31)(H,36,47)(H,37,48)/t3*11-,12-,15-,16-,17+,21-,22-,24-,45?,46?/m111/s1
• InChIKey: ZSCKZIAYVLPTND-RRNWLURFSA-N
• XLogP: 2.48
• TPSA: 686.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 54
• Rotatable Bonds: 6
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2230.77
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	12
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 bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one?

The IUPAC name of bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one (CID 162205270) is bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one.

What is the SMILES notation for bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one?

The canonical SMILES for bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one is Nc1ccnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(=O)n5ccnc5[nH]c42)[C@H](OP(=O)(S)OC3)[C@@H]1F.Nc1ccnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(=O)n5ccnc5[nH]c42)[C@H](OP(O)(=S)OC3)[C@@H]1F.Nc1ccnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(=O)n5ccnc5[nH]c42)[C@H](OP(O)(=S)OC3)[C@@H]1F.

What is the InChIKey of bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one?

The InChIKey is ZSCKZIAYVLPTND-RRNWLURFSA-N. The full InChI is InChI=1S/3C24H24FN9O10P2S2/c3*25-12-11-5-39-45(36,47)44-17-16-22(33-8-29-13-10(26)1-2-27-18(13)33)42-24(17,6-38-16)7-40-46(37,48)43-15(12)21(41-11)34-9-30-14-19(34)31-23-28-3-4-32(23)20(14)35/h3*1-4,8-9,11-12,15-17,21-22H,5-7H2,(H2,26,27)(H,28,31)(H,36,47)(H,37,48)/t3*11-,12-,15-,16-,17+,21-,22-,24-,45?,46?/m111/s1.

What are the key properties of bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one?

bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one has a molecular weight of 2230.77 g/mol, XLogP of 2.48, 6 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-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]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 162205270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).