5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C19H22FN12O10PS — CID 155476560

About 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 155476560) has the molecular formula C19H22FN12O10PS and a molecular weight of 660.50 g/mol. Its IUPAC name is 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 155476560
• Molecular Formula: C19H22FN12O10PS
• Molecular Weight: 660.50 g/mol
• Exact Mass: 660.10
• IUPAC Name: 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2C2OC3COP(=O)(O)OC4C(CNS(=O)(=O)OC2C3)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1
• InChI: InChI=1S/C19H22FN12O10PS/c20-9-12-8(40-18(9)31-5-25-10-13(21)23-4-24-14(10)31)2-26-44(36,37)42-7-1-6(3-38-43(34,35)41-12)39-17(7)32-15-11(29-30-32)16(33)28-19(22)27-15/h4-9,12,17-18,26H,1-3H2,(H,34,35)(H2,21,23,24)(H3,22,27,28,33)
• InChIKey: JYEWEJFVHBDHBJ-UHFFFAOYSA-N
• XLogP: -2.22
• TPSA: 301.72 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	660.50
LogP ≤ 5	-2.22
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 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 155476560) is 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2C2OC3COP(=O)(O)OC4C(CNS(=O)(=O)OC2C3)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is JYEWEJFVHBDHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN12O10PS/c20-9-12-8(40-18(9)31-5-25-10-13(21)23-4-24-14(10)31)2-26-44(36,37)42-7-1-6(3-38-43(34,35)41-12)39-17(7)32-15-11(29-30-32)16(33)28-19(22)27-15/h4-9,12,17-18,26H,1-3H2,(H,34,35)(H2,21,23,24)(H3,22,27,28,33).

What are the key properties of 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 660.50 g/mol, XLogP of -2.22, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155476560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).