bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate

C26H32N10O10 — CID 175047875

About bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate

bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate (PubChem CID 175047875) has the molecular formula C26H32N10O10 and a molecular weight of 644.60 g/mol. Its IUPAC name is bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate.

Molecular Properties

• Compound Name: bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
• PubChem CID: 175047875
• Molecular Formula: C26H32N10O10
• Molecular Weight: 644.60 g/mol
• Exact Mass: 644.23
• IUPAC Name: bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
• SMILES: Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCC(=O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H32N10O10/c1-13-9-35(25(41)29-23(13)39)19-7-15(31-33-27)17(45-19)11-43-21(37)5-3-4-6-22(38)44-12-18-16(32-34-28)8-20(46-18)36-10-14(2)24(40)30-26(36)42/h9-10,15-20H,3-8,11-12H2,1-2H3,(H,29,39,41)(H,30,40,42)
• InChIKey: JTKHZIPMACCFHB-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 278.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate?

The IUPAC name of bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate (CID 175047875) is bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate.

What is the SMILES notation for bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate?

The canonical SMILES for bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate is Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCC(=O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])O2)c(=O)[nH]c1=O.

What is the InChIKey of bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate?

The InChIKey is JTKHZIPMACCFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O10/c1-13-9-35(25(41)29-23(13)39)19-7-15(31-33-27)17(45-19)11-43-21(37)5-3-4-6-22(38)44-12-18-16(32-34-28)8-20(46-18)36-10-14(2)24(40)30-26(36)42/h9-10,15-20H,3-8,11-12H2,1-2H3,(H,29,39,41)(H,30,40,42).

What are the key properties of bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate?

bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate has a molecular weight of 644.60 g/mol, XLogP of 1.28, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate is sourced from PubChem (CID 175047875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).