[(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate

C16H20BrN5O7 — CID 175456561

About [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate

[(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate (PubChem CID 175456561) has the molecular formula C16H20BrN5O7 and a molecular weight of 474.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate
• PubChem CID: 175456561
• Molecular Formula: C16H20BrN5O7
• Molecular Weight: 474.27 g/mol
• Exact Mass: 473.05
• IUPAC Name: [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate
• SMILES: [H]/N=c1\ncn(Br)c2c1ncn2[C@@H]1O[C@H](C(O)C(=O)C(C)C)[C@@H](O)[C@]1(O)OC(C)=O
• InChI: InChI=1S/C16H20BrN5O7/c1-6(2)9(24)10(25)11-12(26)16(27,29-7(3)23)15(28-11)21-4-19-8-13(18)20-5-22(17)14(8)21/h4-6,10-12,15,18,25-27H,1-3H3/b18-13-/t10?,11-,12-,15-,16+/m1/s1
• InChIKey: INXKYBQCJSPBFI-ZFXPGWGQSA-N
• XLogP: -1.03
• TPSA: 172.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.27
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate (CID 175456561) is [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate is [H]/N=c1\ncn(Br)c2c1ncn2[C@@H]1O[C@H](C(O)C(=O)C(C)C)[C@@H](O)[C@]1(O)OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate?

The InChIKey is INXKYBQCJSPBFI-ZFXPGWGQSA-N. The full InChI is InChI=1S/C16H20BrN5O7/c1-6(2)9(24)10(25)11-12(26)16(27,29-7(3)23)15(28-11)21-4-19-8-13(18)20-5-22(17)14(8)21/h4-6,10-12,15,18,25-27H,1-3H3/b18-13-/t10?,11-,12-,15-,16+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate?

[(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate has a molecular weight of 474.27 g/mol, XLogP of -1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-(3-bromo-6-iminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxy-3-methyl-2-oxobutyl)oxolan-3-yl] acetate is sourced from PubChem (CID 175456561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).