2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one

C18H15BrN5O7P — CID 16760486

About 2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one

2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one (PubChem CID 16760486) has the molecular formula C18H15BrN5O7P and a molecular weight of 524.22 g/mol. Its IUPAC name is 2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: 2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one
• PubChem CID: 16760486
• Molecular Formula: C18H15BrN5O7P
• Molecular Weight: 524.22 g/mol
• Exact Mass: 522.99
• IUPAC Name: 2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one
• SMILES: O=c1c2nc(Br)n(C3OC4COP(=O)(O)OC4[C@@H]3O)c2nc2[nH]c(-c3ccccc3)cn12
• InChI: InChI=1S/C18H15BrN5O7P/c19-17-21-11-14(24(17)16-12(25)13-10(30-16)7-29-32(27,28)31-13)22-18-20-9(6-23(18)15(11)26)8-4-2-1-3-5-8/h1-6,10,12-13,16,25H,7H2,(H,20,22)(H,27,28)/t10?,12-,13?,16?/m0/s1
• InChIKey: FYTFYLRNLQRROD-BGSNRUBPSA-N
• XLogP: 1.58
• TPSA: 153.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.22
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one (CID 16760486) is 2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one.

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

The canonical SMILES for 2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one is O=c1c2nc(Br)n(C3OC4COP(=O)(O)OC4[C@@H]3O)c2nc2[nH]c(-c3ccccc3)cn12.

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

The InChIKey is FYTFYLRNLQRROD-BGSNRUBPSA-N. The full InChI is InChI=1S/C18H15BrN5O7P/c19-17-21-11-14(24(17)16-12(25)13-10(30-16)7-29-32(27,28)31-13)22-18-20-9(6-23(18)15(11)26)8-4-2-1-3-5-8/h1-6,10,12-13,16,25H,7H2,(H,20,22)(H,27,28)/t10?,12-,13?,16?/m0/s1.

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

2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 524.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 16760486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).