(2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide

C22H20BrClN8O4 — CID 164562430

About (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide (PubChem CID 164562430) has the molecular formula C22H20BrClN8O4 and a molecular weight of 578.83 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
• PubChem CID: 164562430
• Molecular Formula: C22H20BrClN8O4
• Molecular Weight: 578.83 g/mol
• Exact Mass: 577.07
• IUPAC Name: (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Br)n4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H20BrClN8O4/c1-25-21(35)17-15(33)16(34)22(36-17)32-9-28-14-19(27-8-12-3-2-4-13(23)29-12)30-18(31-20(14)32)10-5-11(24)7-26-6-10/h2-7,9,15-17,22,33-34H,8H2,1H3,(H,25,35)(H,27,30,31)/t15-,16+,17-,22+/m0/s1/i1D3
• InChIKey: SBIZXQAAEQKKDS-IFVPZOQXSA-N
• XLogP: 1.68
• TPSA: 160.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide (CID 164562430) is (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide is [2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Br)n4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?

The InChIKey is SBIZXQAAEQKKDS-IFVPZOQXSA-N. The full InChI is InChI=1S/C22H20BrClN8O4/c1-25-21(35)17-15(33)16(34)22(36-17)32-9-28-14-19(27-8-12-3-2-4-13(23)29-12)30-18(31-20(14)32)10-5-11(24)7-26-6-10/h2-7,9,15-17,22,33-34H,8H2,1H3,(H,25,35)(H,27,30,31)/t15-,16+,17-,22+/m0/s1/i1D3.

What are the key properties of (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide has a molecular weight of 578.83 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide is sourced from PubChem (CID 164562430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).