6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one

C25H29N9O7 — CID 46839190

About 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one

6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one (PubChem CID 46839190) has the molecular formula C25H29N9O7 and a molecular weight of 567.56 g/mol. Its IUPAC name is 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 46839190
• Molecular Formula: C25H29N9O7
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.22
• IUPAC Name: 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• SMILES: COc1c(C)c2c(c(O)c1CCNCc1cn(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
• InChI: InChI=1S/C25H29N9O7/c1-11-14-8-40-25(38)16(14)18(35)13(21(11)39-2)3-4-27-5-12-6-33(32-31-12)7-15-19(36)20(37)24(41-15)34-10-30-17-22(26)28-9-29-23(17)34/h6,9-10,15,19-20,24,27,35-37H,3-5,7-8H2,1-2H3,(H2,26,28,29)/t15-,19-,20-,24-/m1/s1
• InChIKey: HBGZFHGDAHBXOD-OHNGDYGOSA-N
• XLogP: -0.66
• TPSA: 217.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The IUPAC name of 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one (CID 46839190) is 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one.

What is the SMILES notation for 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The canonical SMILES for 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one is COc1c(C)c2c(c(O)c1CCNCc1cn(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2.

What is the InChIKey of 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The InChIKey is HBGZFHGDAHBXOD-OHNGDYGOSA-N. The full InChI is InChI=1S/C25H29N9O7/c1-11-14-8-40-25(38)16(14)18(35)13(21(11)39-2)3-4-27-5-12-6-33(32-31-12)7-15-19(36)20(37)24(41-15)34-10-30-17-22(26)28-9-29-23(17)34/h6,9-10,15,19-20,24,27,35-37H,3-5,7-8H2,1-2H3,(H2,26,28,29)/t15-,19-,20-,24-/m1/s1.

What are the key properties of 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 567.56 g/mol, XLogP of -0.66, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 46839190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).