[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate

C23H26N8O6 — CID 21147480

About [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate

[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 21147480) has the molecular formula C23H26N8O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
• PubChem CID: 21147480
• Molecular Formula: C23H26N8O6
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.20
• IUPAC Name: [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
• SMILES: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
• InChI: InChI=1S/C23H26N8O6/c1-12-10-31(22(34)28-20(12)32)19-8-16(29-30-24)18(37-19)11-36-23(35)27-17(21(33)25-2)7-13-9-26-15-6-4-3-5-14(13)15/h3-6,9-10,16-19,26H,7-8,11H2,1-2H3,(H,25,33)(H,27,35)(H,28,32,34)/t16?,17-,18?,19?/m0/s1
• InChIKey: CIPBHPGGLOGKLR-JRVPFXOQSA-N
• XLogP: 1.38
• TPSA: 196.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate?

The IUPAC name of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate (CID 21147480) is [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].

What is the InChIKey of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate?

The InChIKey is CIPBHPGGLOGKLR-JRVPFXOQSA-N. The full InChI is InChI=1S/C23H26N8O6/c1-12-10-31(22(34)28-20(12)32)19-8-16(29-30-24)18(37-19)11-36-23(35)27-17(21(33)25-2)7-13-9-26-15-6-4-3-5-14(13)15/h3-6,9-10,16-19,26H,7-8,11H2,1-2H3,(H,25,33)(H,27,35)(H,28,32,34)/t16?,17-,18?,19?/m0/s1.

What are the key properties of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate?

[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 510.51 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 21147480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).