bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one

C66H75N27O30P6S6 — CID 161431238

About bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one

bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one (PubChem CID 161431238) has the molecular formula C66H75N27O30P6S6 and a molecular weight of 2104.73 g/mol. Its IUPAC name is bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one.

Molecular Properties

• Compound Name: bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one
• PubChem CID: 161431238
• Molecular Formula: C66H75N27O30P6S6
• Molecular Weight: 2104.73 g/mol
• Exact Mass: 2103.19
• IUPAC Name: bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(=O)(S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1
• InChI: InChI=1S/3C22H25N9O10P2S2/c3*23-10-1-2-25-16-12(10)26-7-30(16)20-14-15-22(39-20,5-35-14)6-37-43(34,45)40-11-3-9(4-36-42(33,44)41-15)38-19(11)31-8-27-13-17(31)28-21(24)29-18(13)32/h3*1-2,7-9,11,14-15,19-20H,3-6H2,(H2,23,25)(H,33,44)(H,34,45)(H3,24,28,29,32)/t3*9-,11+,14+,15-,19+,20+,22+,42?,43?/m000/s1
• InChIKey: VYARINDTBYGBGT-YCKBUVMUSA-N
• XLogP: 0.62
• TPSA: 751.01 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 54
• Rotatable Bonds: 6
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2104.73
LogP ≤ 5	0.62
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 bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one?

The IUPAC name of bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one (CID 161431238) is bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one.

What is the SMILES notation for bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one?

The canonical SMILES for bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(=O)(S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.

What is the InChIKey of bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one?

The InChIKey is VYARINDTBYGBGT-YCKBUVMUSA-N. The full InChI is InChI=1S/3C22H25N9O10P2S2/c3*23-10-1-2-25-16-12(10)26-7-30(16)20-14-15-22(39-20,5-35-14)6-37-43(34,45)40-11-3-9(4-36-42(33,44)41-15)38-19(11)31-8-27-13-17(31)28-21(24)29-18(13)32/h3*1-2,7-9,11,14-15,19-20H,3-6H2,(H2,23,25)(H,33,44)(H,34,45)(H3,24,28,29,32)/t3*9-,11+,14+,15-,19+,20+,22+,42?,43?/m000/s1.

What are the key properties of bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one?

bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one has a molecular weight of 2104.73 g/mol, XLogP of 0.62, 6 rotatable bonds, 15 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-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]-1H-purin-6-one is sourced from PubChem (CID 161431238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).