9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C25H30F2N8O10P2S — CID 174098982

About 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 174098982) has the molecular formula C25H30F2N8O10P2S and a molecular weight of 734.57 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 174098982
• Molecular Formula: C25H30F2N8O10P2S
• Molecular Weight: 734.57 g/mol
• Exact Mass: 734.12
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: CC(C)(C)SP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](F)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C25H30F2N8O10P2S/c1-25(2,3)48-47(39)41-7-13-18(14(26)23(43-13)34-9-32-16-11(28)4-5-29-20(16)34)44-46(37,38)40-6-12-19(45-47)15(27)24(42-12)35-10-33-17-21(35)30-8-31-22(17)36/h4-5,8-10,12-15,18-19,23-24H,6-7H2,1-3H3,(H2,28,29)(H,37,38)(H,30,31,36)/t12-,13-,14-,15-,18-,19-,23-,24-,47?/m1/s1
• InChIKey: QEBJOHZTKOHPLL-DEPVHODASA-N
• XLogP: 3.18
• TPSA: 230.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 174098982) is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is CC(C)(C)SP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](F)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is QEBJOHZTKOHPLL-DEPVHODASA-N. The full InChI is InChI=1S/C25H30F2N8O10P2S/c1-25(2,3)48-47(39)41-7-13-18(14(26)23(43-13)34-9-32-16-11(28)4-5-29-20(16)34)44-46(37,38)40-6-12-19(45-47)15(27)24(42-12)35-10-33-17-21(35)30-8-31-22(17)36/h4-5,8-10,12-15,18-19,23-24H,6-7H2,1-3H3,(H2,28,29)(H,37,38)(H,30,31,36)/t12-,13-,14-,15-,18-,19-,23-,24-,47?/m1/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 734.57 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 174098982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).