[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate

C17H22N4O9 — CID 139663160

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate (PubChem CID 139663160) has the molecular formula C17H22N4O9 and a molecular weight of 426.38 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 139663160
• Molecular Formula: C17H22N4O9
• Molecular Weight: 426.38 g/mol
• Exact Mass: 426.14
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c2NCC(O)NC3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C17H22N4O9/c1-7(22)27-5-10-13(28-8(2)23)14(29-9(3)24)17(30-10)21-6-19-12-15(21)18-4-11(25)20-16(12)26/h6,10-11,13-14,17-18,25H,4-5H2,1-3H3,(H,20,26)/t10-,11?,13-,14-,17-/m1/s1
• InChIKey: NPINFPBRPGAAFK-YAOZREJRSA-N
• XLogP: -1.32
• TPSA: 167.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.38
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate (CID 139663160) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c2NCC(O)NC3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate?

The InChIKey is NPINFPBRPGAAFK-YAOZREJRSA-N. The full InChI is InChI=1S/C17H22N4O9/c1-7(22)27-5-10-13(28-8(2)23)14(29-9(3)24)17(30-10)21-6-19-12-15(21)18-4-11(25)20-16(12)26/h6,10-11,13-14,17-18,25H,4-5H2,1-3H3,(H,20,26)/t10-,11?,13-,14-,17-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate has a molecular weight of 426.38 g/mol, XLogP of -1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 139663160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).