3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide

C23H24N8O4 — CID 175465120

About 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide

3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide (PubChem CID 175465120) has the molecular formula C23H24N8O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
• PubChem CID: 175465120
• Molecular Formula: C23H24N8O4
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.19
• IUPAC Name: 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
• SMILES: CNC(=O)C1OC(n2cnc3c(NCc4ccccn4)nc(-c4cncc(C)c4)nc32)C(O)C1O
• InChI: InChI=1S/C23H24N8O4/c1-12-7-13(9-25-8-12)19-29-20(27-10-14-5-3-4-6-26-14)15-21(30-19)31(11-28-15)23-17(33)16(32)18(35-23)22(34)24-2/h3-9,11,16-18,23,32-33H,10H2,1-2H3,(H,24,34)(H,27,29,30)
• InChIKey: VDQRYWSTDOYDGH-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 160.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?

The IUPAC name of 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide (CID 175465120) is 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide.

What is the SMILES notation for 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?

The canonical SMILES for 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide is CNC(=O)C1OC(n2cnc3c(NCc4ccccn4)nc(-c4cncc(C)c4)nc32)C(O)C1O.

What is the InChIKey of 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?

The InChIKey is VDQRYWSTDOYDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O4/c1-12-7-13(9-25-8-12)19-29-20(27-10-14-5-3-4-6-26-14)15-21(30-19)31(11-28-15)23-17(33)16(32)18(35-23)22(34)24-2/h3-9,11,16-18,23,32-33H,10H2,1-2H3,(H,24,34)(H,27,29,30).

What are the key properties of 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?

3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 175465120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).