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-methoxyphenyl)methylsulfanyl]-1H-purin-6-one

C18H19N5O8PS- — CID 162469660

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-methoxyphenyl)methylsulfanyl]-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-methoxyphenyl)methylsulfanyl]-1H-purin-6-one (PubChem CID 162469660) has the molecular formula C18H19N5O8PS- and a molecular weight of 496.42 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-methoxyphenyl)methylsulfanyl]-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-methoxyphenyl)methylsulfanyl]-1H-purin-6-one
• PubChem CID: 162469660
• Molecular Formula: C18H19N5O8PS-
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.07
• 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-methoxyphenyl)methylsulfanyl]-1H-purin-6-one
• SMILES: COc1ccc(CSc2nc3c(=O)[nH]c(N)nc3n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)cc1
• InChI: InChI=1S/C18H20N5O8PS/c1-28-9-4-2-8(3-5-9)7-33-18-20-11-14(21-17(19)22-15(11)25)23(18)16-12(24)13-10(30-16)6-29-32(26,27)31-13/h2-5,10,12-13,16,24H,6-7H2,1H3,(H,26,27)(H3,19,21,22,25)/p-1/t10?,12?,13-,16-/m1/s1
• InChIKey: LYPYNNXKAZSEIW-OSIYLENDSA-M
• XLogP: 0.14
• TPSA: 186.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxyphenyl)methylsulfanyl]-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-methoxyphenyl)methylsulfanyl]-1H-purin-6-one (CID 162469660) 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-methoxyphenyl)methylsulfanyl]-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-methoxyphenyl)methylsulfanyl]-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-methoxyphenyl)methylsulfanyl]-1H-purin-6-one is COc1ccc(CSc2nc3c(=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-methoxyphenyl)methylsulfanyl]-1H-purin-6-one?

The InChIKey is LYPYNNXKAZSEIW-OSIYLENDSA-M. The full InChI is InChI=1S/C18H20N5O8PS/c1-28-9-4-2-8(3-5-9)7-33-18-20-11-14(21-17(19)22-15(11)25)23(18)16-12(24)13-10(30-16)6-29-32(26,27)31-13/h2-5,10,12-13,16,24H,6-7H2,1H3,(H,26,27)(H3,19,21,22,25)/p-1/t10?,12?,13-,16-/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-methoxyphenyl)methylsulfanyl]-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-methoxyphenyl)methylsulfanyl]-1H-purin-6-one has a molecular weight of 496.42 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 13 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-methoxyphenyl)methylsulfanyl]-1H-purin-6-one is sourced from PubChem (CID 162469660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).