3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one

C27H37N9O11P2S2Si — CID 160893353

About 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one

3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one (PubChem CID 160893353) has the molecular formula C27H37N9O11P2S2Si and a molecular weight of 817.81 g/mol. Its IUPAC name is 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one
• PubChem CID: 160893353
• Molecular Formula: C27H37N9O11P2S2Si
• Molecular Weight: 817.81 g/mol
• Exact Mass: 817.13
• IUPAC Name: 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(S)OC[C@]34CO[C@@H]([C@H](n5cnc6c(N)ncnc65)O3)[C@@H]4OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]ncc21
• InChI: InChI=1S/C27H37N9O11P2S2Si/c1-26(2,3)52(4,5)47-17-14-7-41-48(38,50)46-20-19-25(36-12-32-16-21(28)29-10-30-22(16)36)44-27(20,8-40-19)9-42-49(39,51)45-18(17)24(43-14)35-11-31-15-13(35)6-33-34-23(15)37/h6,10-12,14,17-20,24-25H,7-9H2,1-5H3,(H,34,37)(H,38,50)(H,39,51)(H2,28,29,30)/t14-,17-,18-,19-,20+,24-,25-,27+,48?,49?/m1/s1
• InChIKey: SOODFCWLILMWLN-GPOABVJPSA-N
• XLogP: 2.57
• TPSA: 244.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.81
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one?

The IUPAC name of 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one (CID 160893353) is 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one.

What is the SMILES notation for 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one?

The canonical SMILES for 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(S)OC[C@]34CO[C@@H]([C@H](n5cnc6c(N)ncnc65)O3)[C@@H]4OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]ncc21.

What is the InChIKey of 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one?

The InChIKey is SOODFCWLILMWLN-GPOABVJPSA-N. The full InChI is InChI=1S/C27H37N9O11P2S2Si/c1-26(2,3)52(4,5)47-17-14-7-41-48(38,50)46-20-19-25(36-12-32-16-21(28)29-10-30-22(16)36)44-27(20,8-40-19)9-42-49(39,51)45-18(17)24(43-14)35-11-31-15-13(35)6-33-34-23(15)37/h6,10-12,14,17-20,24-25H,7-9H2,1-5H3,(H,34,37)(H,38,50)(H,39,51)(H2,28,29,30)/t14-,17-,18-,19-,20+,24-,25-,27+,48?,49?/m1/s1.

What are the key properties of 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one?

3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one has a molecular weight of 817.81 g/mol, XLogP of 2.57, 4 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-[tert-butyl(dimethyl)silyl]oxy-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]-6H-imidazo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 160893353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).