(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide

C18H16F3IN6O4 — CID 164562393

About (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide

(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (PubChem CID 164562393) has the molecular formula C18H16F3IN6O4 and a molecular weight of 564.26 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
• PubChem CID: 164562393
• Molecular Formula: C18H16F3IN6O4
• Molecular Weight: 564.26 g/mol
• Exact Mass: 564.02
• IUPAC Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
• SMILES: O=C(NCC(F)(F)F)[C@H]1O[C@@H](n2cnc3c(Nc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H16F3IN6O4/c19-18(20,21)5-23-16(31)13-11(29)12(30)17(32-13)28-7-26-10-14(24-6-25-15(10)28)27-9-3-1-2-8(22)4-9/h1-4,6-7,11-13,17,29-30H,5H2,(H,23,31)(H,24,25,27)/t11-,12+,13-,17+/m0/s1
• InChIKey: LEUMCXZYAGNMMJ-PFHKOEEOSA-N
• XLogP: 1.47
• TPSA: 134.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.26
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (CID 164562393) is (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1O[C@@H](n2cnc3c(Nc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?

The InChIKey is LEUMCXZYAGNMMJ-PFHKOEEOSA-N. The full InChI is InChI=1S/C18H16F3IN6O4/c19-18(20,21)5-23-16(31)13-11(29)12(30)17(32-13)28-7-26-10-14(24-6-25-15(10)28)27-9-3-1-2-8(22)4-9/h1-4,6-7,11-13,17,29-30H,5H2,(H,23,31)(H,24,25,27)/t11-,12+,13-,17+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?

(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide has a molecular weight of 564.26 g/mol, XLogP of 1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is sourced from PubChem (CID 164562393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).