[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate

C40H58N6O6 — CID 159713234

About [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate

[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate (PubChem CID 159713234) has the molecular formula C40H58N6O6 and a molecular weight of 718.94 g/mol. Its IUPAC name is [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate
• PubChem CID: 159713234
• Molecular Formula: C40H58N6O6
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.44
• IUPAC Name: [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCCN(C)CCCC(=O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C40H58N6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-34(47)26-23-28-45(3)29-24-27-38(48)51-32-36-35(43-44-41)30-37(52-36)46-31-33(2)39(49)42-40(46)50/h5-6,8-9,11-12,14-15,17-18,20-21,31,35-37H,4,7,10,13,16,19,22-30,32H2,1-3H3,(H,42,49,50)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t35-,36+,37?/m0/s1
• InChIKey: ONNMUZMTYMDPTP-YQCSUIACSA-N
• XLogP: 7.89
• TPSA: 159.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate?

The IUPAC name of [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate (CID 159713234) is [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate.

What is the SMILES notation for [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate?

The canonical SMILES for [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCCN(C)CCCC(=O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].

What is the InChIKey of [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate?

The InChIKey is ONNMUZMTYMDPTP-YQCSUIACSA-N. The full InChI is InChI=1S/C40H58N6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-34(47)26-23-28-45(3)29-24-27-38(48)51-32-36-35(43-44-41)30-37(52-36)46-31-33(2)39(49)42-40(46)50/h5-6,8-9,11-12,14-15,17-18,20-21,31,35-37H,4,7,10,13,16,19,22-30,32H2,1-3H3,(H,42,49,50)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t35-,36+,37?/m0/s1.

What are the key properties of [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate?

[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate has a molecular weight of 718.94 g/mol, XLogP of 7.89, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate is sourced from PubChem (CID 159713234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).