[(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate

C35H57N5O13 — CID 102573881

About [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate

[(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate (PubChem CID 102573881) has the molecular formula C35H57N5O13 and a molecular weight of 755.86 g/mol. Its IUPAC name is [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate
• PubChem CID: 102573881
• Molecular Formula: C35H57N5O13
• Molecular Weight: 755.86 g/mol
• Exact Mass: 755.40
• IUPAC Name: [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC1NC(=O)[C@H](C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)NC1=O
• InChI: InChI=1S/C35H57N5O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(42)50-19-20-31(47)39-24(32(48)37-20)29(53-34-28(46)25(43)21(18-36)51-34)30-26(44)27(45)33(52-30)40-17-16-22(41)38-35(40)49/h16-17,20-21,24-30,33-34,43-46H,2-15,18-19,36H2,1H3,(H,37,48)(H,39,47)(H,38,41,49)/t20?,21-,24+,25-,26+,27-,28-,29?,30+,33-,34+/m1/s1
• InChIKey: VGXINNLGSXHIDT-LDEYDKMISA-N
• XLogP: -1.05
• TPSA: 273.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.86
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate?

The IUPAC name of [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate (CID 102573881) is [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate.

What is the SMILES notation for [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate?

The canonical SMILES for [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC1NC(=O)[C@H](C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)NC1=O.

What is the InChIKey of [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate?

The InChIKey is VGXINNLGSXHIDT-LDEYDKMISA-N. The full InChI is InChI=1S/C35H57N5O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(42)50-19-20-31(47)39-24(32(48)37-20)29(53-34-28(46)25(43)21(18-36)51-34)30-26(44)27(45)33(52-30)40-17-16-22(41)38-35(40)49/h16-17,20-21,24-30,33-34,43-46H,2-15,18-19,36H2,1H3,(H,37,48)(H,39,47)(H,38,41,49)/t20?,21-,24+,25-,26+,27-,28-,29?,30+,33-,34+/m1/s1.

What are the key properties of [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate?

[(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate has a molecular weight of 755.86 g/mol, XLogP of -1.05, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate is sourced from PubChem (CID 102573881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).