9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one

C20H23N5O8PS2- — CID 162469764

About 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one

9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one (PubChem CID 162469764) has the molecular formula C20H23N5O8PS2- and a molecular weight of 556.54 g/mol. Its IUPAC name is 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one
• PubChem CID: 162469764
• Molecular Formula: C20H23N5O8PS2-
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.07
• IUPAC Name: 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one
• SMILES: CCOCCSc1ccc(Sc2nc3c(=O)[nH]c(N)nc3n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)cc1
• InChI: InChI=1S/C20H24N5O8PS2/c1-2-30-7-8-35-10-3-5-11(6-4-10)36-20-22-13-16(23-19(21)24-17(13)27)25(20)18-14(26)15-12(32-18)9-31-34(28,29)33-15/h3-6,12,14-15,18,26H,2,7-9H2,1H3,(H,28,29)(H3,21,23,24,27)/p-1/t12?,14?,15-,18-/m1/s1
• InChIKey: JOSVJLRASKIOAA-LJIJDPQTSA-M
• XLogP: 1.12
• TPSA: 186.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one?

The IUPAC name of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one (CID 162469764) is 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one.

What is the SMILES notation for 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one?

The canonical SMILES for 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one is CCOCCSc1ccc(Sc2nc3c(=O)[nH]c(N)nc3n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)cc1.

What is the InChIKey of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one?

The InChIKey is JOSVJLRASKIOAA-LJIJDPQTSA-M. The full InChI is InChI=1S/C20H24N5O8PS2/c1-2-30-7-8-35-10-3-5-11(6-4-10)36-20-22-13-16(23-19(21)24-17(13)27)25(20)18-14(26)15-12(32-18)9-31-34(28,29)33-15/h3-6,12,14-15,18,26H,2,7-9H2,1H3,(H,28,29)(H3,21,23,24,27)/p-1/t12?,14?,15-,18-/m1/s1.

What are the key properties of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one?

9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one has a molecular weight of 556.54 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one is sourced from PubChem (CID 162469764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).