9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine

C21H21F2N11O8P2S2 — CID 164968928

About 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine (PubChem CID 164968928) has the molecular formula C21H21F2N11O8P2S2 and a molecular weight of 719.55 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
• PubChem CID: 164968928
• Molecular Formula: C21H21F2N11O8P2S2
• Molecular Weight: 719.55 g/mol
• Exact Mass: 719.05
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ncnc54)O[C@@H]3COP(=O)(S)O[C@H]2[C@H]1F
• InChI: InChI=1S/C21H21F2N11O8P2S2/c22-10-14-8(39-20(10)32-5-28-12-16(24)25-3-26-17(12)32)1-37-44(36,46)42-15-9(2-38-43(35,45)41-14)40-21(11(15)23)33-6-29-13-18(33)30-7-34-19(13)27-4-31-34/h3-11,14-15,20-21H,1-2H2,(H,35,45)(H,36,46)(H2,24,25,26)/t8-,9-,10-,11-,14-,15-,20-,21-,43?,44?/m1/s1
• InChIKey: CVVUFYNFEMAXJY-PBGQVUIHSA-N
• XLogP: 1.44
• TPSA: 223.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.55
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine (CID 164968928) is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ncnc54)O[C@@H]3COP(=O)(S)O[C@H]2[C@H]1F.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

The InChIKey is CVVUFYNFEMAXJY-PBGQVUIHSA-N. The full InChI is InChI=1S/C21H21F2N11O8P2S2/c22-10-14-8(39-20(10)32-5-28-12-16(24)25-3-26-17(12)32)1-37-44(36,46)42-15-9(2-38-43(35,45)41-14)40-21(11(15)23)33-6-29-13-18(33)30-7-34-19(13)27-4-31-34/h3-11,14-15,20-21H,1-2H2,(H,35,45)(H,36,46)(H2,24,25,26)/t8-,9-,10-,11-,14-,15-,20-,21-,43?,44?/m1/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine has a molecular weight of 719.55 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine is sourced from PubChem (CID 164968928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).