[3-[[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]sulfanylmethyl]phenyl]boronic acid

C17H18BN5O9PS- — CID 162469735

About [3-[[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]sulfanylmethyl]phenyl]boronic acid

[3-[[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]sulfanylmethyl]phenyl]boronic acid (PubChem CID 162469735) has the molecular formula C17H18BN5O9PS- and a molecular weight of 510.21 g/mol. Its IUPAC name is [3-[[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]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[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]sulfanylmethyl]phenyl]boronic acid
• PubChem CID: 162469735
• Molecular Formula: C17H18BN5O9PS-
• Molecular Weight: 510.21 g/mol
• Exact Mass: 510.07
• IUPAC Name: [3-[[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]sulfanylmethyl]phenyl]boronic acid
• SMILES: Nc1nc2c(nc(SCc3cccc(B(O)O)c3)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)[nH]1
• InChI: InChI=1S/C17H19BN5O9PS/c19-16-21-13-10(14(25)22-16)20-17(34-6-7-2-1-3-8(4-7)18(26)27)23(13)15-11(24)12-9(31-15)5-30-33(28,29)32-12/h1-4,9,11-12,15,24,26-27H,5-6H2,(H,28,29)(H3,19,21,22,25)/p-1/t9?,11?,12-,15-/m1/s1
• InChIKey: JYBWNVNDQNEPTM-CMZCTZCXSA-M
• XLogP: -2.18
• TPSA: 218.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.21
LogP ≤ 5	-2.18
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 [3-[[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]sulfanylmethyl]phenyl]boronic acid?

The IUPAC name of [3-[[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]sulfanylmethyl]phenyl]boronic acid (CID 162469735) is [3-[[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]sulfanylmethyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[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]sulfanylmethyl]phenyl]boronic acid?

The canonical SMILES for [3-[[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]sulfanylmethyl]phenyl]boronic acid is Nc1nc2c(nc(SCc3cccc(B(O)O)c3)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)[nH]1.

What is the InChIKey of [3-[[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]sulfanylmethyl]phenyl]boronic acid?

The InChIKey is JYBWNVNDQNEPTM-CMZCTZCXSA-M. The full InChI is InChI=1S/C17H19BN5O9PS/c19-16-21-13-10(14(25)22-16)20-17(34-6-7-2-1-3-8(4-7)18(26)27)23(13)15-11(24)12-9(31-15)5-30-33(28,29)32-12/h1-4,9,11-12,15,24,26-27H,5-6H2,(H,28,29)(H3,19,21,22,25)/p-1/t9?,11?,12-,15-/m1/s1.

What are the key properties of [3-[[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]sulfanylmethyl]phenyl]boronic acid?

[3-[[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]sulfanylmethyl]phenyl]boronic acid has a molecular weight of 510.21 g/mol, XLogP of -2.18, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[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]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 162469735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).