3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron

C24H26N5O7PS — CID 158974507

About 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron

3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron (PubChem CID 158974507) has the molecular formula C24H26N5O7PS and a molecular weight of 559.54 g/mol. Its IUPAC name is 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron.

Molecular Properties

• Compound Name: 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron
• PubChem CID: 158974507
• Molecular Formula: C24H26N5O7PS
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.13
• IUPAC Name: 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron
• SMILES: O=c1c2nc(SC3CCCCC3)n([C@@H]3OC4COP(=O)([O-])O[C@H]4C3O)c2nc2[nH]c(-c3ccccc3)cn12.[H+]
• InChI: InChI=1S/C24H26N5O7PS/c30-18-19-16(12-34-37(32,33)36-19)35-22(18)29-20-17(26-24(29)38-14-9-5-2-6-10-14)21(31)28-11-15(25-23(28)27-20)13-7-3-1-4-8-13/h1,3-4,7-8,11,14,16,18-19,22,30H,2,5-6,9-10,12H2,(H,25,27)(H,32,33)/t16?,18?,19-,22-/m1/s1
• InChIKey: HNXKQAFDQCETLD-FLWHBHCVSA-N
• XLogP: 2.72
• TPSA: 156.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron?

The IUPAC name of 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron (CID 158974507) is 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron.

What is the SMILES notation for 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron?

The canonical SMILES for 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron is O=c1c2nc(SC3CCCCC3)n([C@@H]3OC4COP(=O)([O-])O[C@H]4C3O)c2nc2[nH]c(-c3ccccc3)cn12.[H+].

What is the InChIKey of 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron?

The InChIKey is HNXKQAFDQCETLD-FLWHBHCVSA-N. The full InChI is InChI=1S/C24H26N5O7PS/c30-18-19-16(12-34-37(32,33)36-19)35-22(18)29-20-17(26-24(29)38-14-9-5-2-6-10-14)21(31)28-11-15(25-23(28)27-20)13-7-3-1-4-8-13/h1,3-4,7-8,11,14,16,18-19,22,30H,2,5-6,9-10,12H2,(H,25,27)(H,32,33)/t16?,18?,19-,22-/m1/s1.

What are the key properties of 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron?

3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron has a molecular weight of 559.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron is sourced from PubChem (CID 158974507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).