7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one

C25H26N8O7 — CID 24766814

About 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one

7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 24766814) has the molecular formula C25H26N8O7 and a molecular weight of 550.53 g/mol. Its IUPAC name is 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one
• PubChem CID: 24766814
• Molecular Formula: C25H26N8O7
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.19
• IUPAC Name: 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCCCn1cc(COc2ccc3ccc(=O)oc3c2)nn1
• InChI: InChI=1S/C25H26N8O7/c26-23-20-24(28-12-27-23)33(13-29-20)25-22(21(36)18(10-34)40-25)37-7-1-6-32-9-15(30-31-32)11-38-16-4-2-14-3-5-19(35)39-17(14)8-16/h2-5,8-9,12-13,18,21-22,25,34,36H,1,6-7,10-11H2,(H2,26,27,28)/t18-,21-,22-,25-/m1/s1
• InChIKey: YNNPWPJWKKKZTI-PXOHRUDZSA-N
• XLogP: 0.41
• TPSA: 198.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one?

The IUPAC name of 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one (CID 24766814) is 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one.

What is the SMILES notation for 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one?

The canonical SMILES for 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCCCn1cc(COc2ccc3ccc(=O)oc3c2)nn1.

What is the InChIKey of 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one?

The InChIKey is YNNPWPJWKKKZTI-PXOHRUDZSA-N. The full InChI is InChI=1S/C25H26N8O7/c26-23-20-24(28-12-27-23)33(13-29-20)25-22(21(36)18(10-34)40-25)37-7-1-6-32-9-15(30-31-32)11-38-16-4-2-14-3-5-19(35)39-17(14)8-16/h2-5,8-9,12-13,18,21-22,25,34,36H,1,6-7,10-11H2,(H2,26,27,28)/t18-,21-,22-,25-/m1/s1.

What are the key properties of 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one?

7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 550.53 g/mol, XLogP of 0.41, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 24766814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).