[4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid

C16H16BN5O9PS- — CID 162469677

About [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid

[4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid (PubChem CID 162469677) has the molecular formula C16H16BN5O9PS- and a molecular weight of 496.18 g/mol. Its IUPAC name is [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid
• PubChem CID: 162469677
• Molecular Formula: C16H16BN5O9PS-
• Molecular Weight: 496.18 g/mol
• Exact Mass: 496.05
• IUPAC Name: [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid
• SMILES: Nc1nc2c(nc(Sc3ccc(B(O)O)cc3)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)[nH]1
• InChI: InChI=1S/C16H17BN5O9PS/c18-15-20-12-9(13(24)21-15)19-16(33-7-3-1-6(2-4-7)17(25)26)22(12)14-10(23)11-8(30-14)5-29-32(27,28)31-11/h1-4,8,10-11,14,23,25-26H,5H2,(H,27,28)(H3,18,20,21,24)/p-1/t8?,10?,11-,14-/m1/s1
• InChIKey: AFVMJFWJUJYMNO-BGUCLBDKSA-M
• XLogP: -2.33
• TPSA: 218.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.18
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid?

The IUPAC name of [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid (CID 162469677) is [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid.

What is the SMILES notation for [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid?

The canonical SMILES for [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid is Nc1nc2c(nc(Sc3ccc(B(O)O)cc3)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)[nH]1.

What is the InChIKey of [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid?

The InChIKey is AFVMJFWJUJYMNO-BGUCLBDKSA-M. The full InChI is InChI=1S/C16H17BN5O9PS/c18-15-20-12-9(13(24)21-15)19-16(33-7-3-1-6(2-4-7)17(25)26)22(12)14-10(23)11-8(30-14)5-29-32(27,28)31-11/h1-4,8,10-11,14,23,25-26H,5H2,(H,27,28)(H3,18,20,21,24)/p-1/t8?,10?,11-,14-/m1/s1.

What are the key properties of [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid?

[4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid has a molecular weight of 496.18 g/mol, XLogP of -2.33, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[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-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid is sourced from PubChem (CID 162469677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).