3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one

C24H21N5O7PS2+ — CID 176554823

About 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one

3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one (PubChem CID 176554823) has the molecular formula C24H21N5O7PS2+ and a molecular weight of 586.57 g/mol. Its IUPAC name is 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one
• PubChem CID: 176554823
• Molecular Formula: C24H21N5O7PS2+
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.06
• IUPAC Name: 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one
• SMILES: O=c1c2nc(Sc3ccc(O)cc3)n([C@@H]3OC4CO[P+](O)(S)OC4C3O)c2nc2[nH]c(-c3ccccc3)cn12
• InChI: InChI=1S/C24H20N5O7PS2/c30-13-6-8-14(9-7-13)39-24-26-17-20(29(24)22-18(31)19-16(35-22)11-34-37(33,38)36-19)27-23-25-15(10-28(23)21(17)32)12-4-2-1-3-5-12/h1-10,16,18-19,22,31,33,38H,11H2,(H-,25,27,30,32)/p+1/t16?,18?,19?,22-,37?/m1/s1
• InChIKey: XZVSDOPDWGEFDR-JEOSXZJISA-O
• XLogP: 3.17
• TPSA: 156.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one?

The IUPAC name of 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one (CID 176554823) is 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one.

What is the SMILES notation for 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one?

The canonical SMILES for 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one is O=c1c2nc(Sc3ccc(O)cc3)n([C@@H]3OC4CO[P+](O)(S)OC4C3O)c2nc2[nH]c(-c3ccccc3)cn12.

What is the InChIKey of 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one?

The InChIKey is XZVSDOPDWGEFDR-JEOSXZJISA-O. The full InChI is InChI=1S/C24H20N5O7PS2/c30-13-6-8-14(9-7-13)39-24-26-17-20(29(24)22-18(31)19-16(35-22)11-34-37(33,38)36-19)27-23-25-15(10-28(23)21(17)32)12-4-2-1-3-5-12/h1-10,16,18-19,22,31,33,38H,11H2,(H-,25,27,30,32)/p+1/t16?,18?,19?,22-,37?/m1/s1.

What are the key properties of 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one?

3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 586.57 g/mol, XLogP of 3.17, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 176554823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).