1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione

C25H29N7O6+2 — CID 122391661

About 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 122391661) has the molecular formula C25H29N7O6+2 and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 122391661
• Molecular Formula: C25H29N7O6+2
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.22
• IUPAC Name: 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: C[n+]1ccc(-c2cc[n+](CCn3cc(CO[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4ccc(=O)[nH]c4=O)nn3)cc2)cc1
• InChI: InChI=1S/C25H28N7O6/c1-29-7-2-17(3-8-29)18-4-9-30(10-5-18)12-13-31-14-19(27-28-31)16-37-23-22(35)20(15-33)38-24(23)32-11-6-21(34)26-25(32)36/h2-11,14,20,22-24,33,35H,12-13,15-16H2,1H3/q+1/p+1/t20-,22-,23-,24-/m1/s1
• InChIKey: KYMTUYCNEJTUHH-MSNJVRRCSA-O
• XLogP: -1.56
• TPSA: 152.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione (CID 122391661) is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione is C[n+]1ccc(-c2cc[n+](CCn3cc(CO[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4ccc(=O)[nH]c4=O)nn3)cc2)cc1.

What is the InChIKey of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is KYMTUYCNEJTUHH-MSNJVRRCSA-O. The full InChI is InChI=1S/C25H28N7O6/c1-29-7-2-17(3-8-29)18-4-9-30(10-5-18)12-13-31-14-19(27-28-31)16-37-23-22(35)20(15-33)38-24(23)32-11-6-21(34)26-25(32)36/h2-11,14,20,22-24,33,35H,12-13,15-16H2,1H3/q+1/p+1/t20-,22-,23-,24-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 523.55 g/mol, XLogP of -1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 122391661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).