[(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate

C21H24N6O8 — CID 10719787

About [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 10719787) has the molecular formula C21H24N6O8 and a molecular weight of 488.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 10719787
• Molecular Formula: C21H24N6O8
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.17
• IUPAC Name: [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)NC1=NN(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C21H24N6O8/c1-9(28)24-18-13-6-27(20-15(13)19(22-8-23-20)26(5)25-18)21-17(34-12(4)31)16(33-11(3)30)14(35-21)7-32-10(2)29/h6,8,14,16-17,21H,7H2,1-5H3,(H,24,25,28)/t14-,16-,17-,21-/m1/s1
• InChIKey: REZPOSYFOFGZTN-VGKBRBPRSA-N
• XLogP: 0.00
• TPSA: 163.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 10719787) is [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)NC1=NN(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The InChIKey is REZPOSYFOFGZTN-VGKBRBPRSA-N. The full InChI is InChI=1S/C21H24N6O8/c1-9(28)24-18-13-6-27(20-15(13)19(22-8-23-20)26(5)25-18)21-17(34-12(4)31)16(33-11(3)30)14(35-21)7-32-10(2)29/h6,8,14,16-17,21H,7H2,1-5H3,(H,24,25,28)/t14-,16-,17-,21-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 488.46 g/mol, XLogP of 0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 10719787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).