(1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid

C18H15ClIN5O5 — CID 24997872

About (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid

(1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 24997872) has the molecular formula C18H15ClIN5O5 and a molecular weight of 543.71 g/mol. Its IUPAC name is (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 24997872
• Molecular Formula: C18H15ClIN5O5
• Molecular Weight: 543.71 g/mol
• Exact Mass: 542.98
• IUPAC Name: (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: O=C(O)[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)nc(Cl)nc43)O1)[C@@H]2O
• InChI: InChI=1S/C18H15ClIN5O5/c19-17-23-13(21-5-8-2-1-3-9(20)4-8)10-14(24-17)25(7-22-10)15-11-12(26)18(30-15,6-29-11)16(27)28/h1-4,7,11-12,15,26H,5-6H2,(H,27,28)(H,21,23,24)/t11-,12+,15-,18+/m1/s1
• InChIKey: MDKXDDZFICLMES-IPTNHLRFSA-N
• XLogP: 1.81
• TPSA: 131.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
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 (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid (CID 24997872) is (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid is O=C(O)[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)nc(Cl)nc43)O1)[C@@H]2O.

What is the InChIKey of (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is MDKXDDZFICLMES-IPTNHLRFSA-N. The full InChI is InChI=1S/C18H15ClIN5O5/c19-17-23-13(21-5-8-2-1-3-9(20)4-8)10-14(24-17)25(7-22-10)15-11-12(26)18(30-15,6-29-11)16(27)28/h1-4,7,11-12,15,26H,5-6H2,(H,27,28)(H,21,23,24)/t11-,12+,15-,18+/m1/s1.

What are the key properties of (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid?

(1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 543.71 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 24997872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).