8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol

C20H23FN11O10PS — CID 155476761

About 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol

8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol (PubChem CID 155476761) has the molecular formula C20H23FN11O10PS and a molecular weight of 659.51 g/mol. Its IUPAC name is 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol.

Molecular Properties

• Compound Name: 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol
• PubChem CID: 155476761
• Molecular Formula: C20H23FN11O10PS
• Molecular Weight: 659.51 g/mol
• Exact Mass: 659.11
• IUPAC Name: 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol
• SMILES: Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(O)C(CNS(=O)(=O)OC2C1F)OC3n1cnc2c(N)ncnc21
• InChI: InChI=1S/C20H23FN11O10PS/c21-9-13-8(40-19(9)31-5-28-10-15(22)24-3-26-17(10)31)2-38-43(34,35)41-14-12(33)7(1-30-44(36,37)42-13)39-20(14)32-6-29-11-16(23)25-4-27-18(11)32/h3-9,12-14,19-20,30,33H,1-2H2,(H,34,35)(H2,22,24,26)(H2,23,25,27)
• InChIKey: IUVQRJKHVGLGPI-UHFFFAOYSA-N
• XLogP: -1.94
• TPSA: 289.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.51
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The IUPAC name of 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol (CID 155476761) is 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol.

What is the SMILES notation for 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The canonical SMILES for 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol is Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(O)C(CNS(=O)(=O)OC2C1F)OC3n1cnc2c(N)ncnc21.

What is the InChIKey of 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The InChIKey is IUVQRJKHVGLGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN11O10PS/c21-9-13-8(40-19(9)31-5-28-10-15(22)24-3-26-17(10)31)2-38-43(34,35)41-14-12(33)7(1-30-44(36,37)42-13)39-20(14)32-6-29-11-16(23)25-4-27-18(11)32/h3-9,12-14,19-20,30,33H,1-2H2,(H,34,35)(H2,22,24,26)(H2,23,25,27).

What are the key properties of 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol?

8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol has a molecular weight of 659.51 g/mol, XLogP of -1.94, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol is sourced from PubChem (CID 155476761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).