9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

C22H26FN10O11PS — CID 157454887

About 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (PubChem CID 157454887) has the molecular formula C22H26FN10O11PS and a molecular weight of 688.55 g/mol. Its IUPAC name is 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 157454887
• Molecular Formula: C22H26FN10O11PS
• Molecular Weight: 688.55 g/mol
• Exact Mass: 688.12
• IUPAC Name: 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2C2OC3COS(=O)(=O)NC4C(COP(=O)(O)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1
• InChI: InChI=1S/C22H26FN10O11PS/c1-8-29-19-15(20(35)30-8)28-7-33(19)22-16-9(2-34)10(42-22)4-41-46(38,39)31-13-11(3-40-45(36,37)44-16)43-21(12(13)23)32-6-27-14-17(24)25-5-26-18(14)32/h5-7,9-13,16,21-22,31,34H,2-4H2,1H3,(H,36,37)(H2,24,25,26)(H,29,30,35)
• InChIKey: TUEYOWIQTODRSV-UHFFFAOYSA-N
• XLogP: -1.67
• TPSA: 283.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.55
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (CID 157454887) is 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2C2OC3COS(=O)(=O)NC4C(COP(=O)(O)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.

What is the InChIKey of 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The InChIKey is TUEYOWIQTODRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN10O11PS/c1-8-29-19-15(20(35)30-8)28-7-33(19)22-16-9(2-34)10(42-22)4-41-46(38,39)31-13-11(3-40-45(36,37)44-16)43-21(12(13)23)32-6-27-14-17(24)25-5-26-18(14)32/h5-7,9-13,16,21-22,31,34H,2-4H2,1H3,(H,36,37)(H2,24,25,26)(H,29,30,35).

What are the key properties of 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one has a molecular weight of 688.55 g/mol, XLogP of -1.67, 3 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 157454887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).