(2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid

C41H66N8O13 — CID 90681114

About (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid

(2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid (PubChem CID 90681114) has the molecular formula C41H66N8O13 and a molecular weight of 879.02 g/mol. Its IUPAC name is (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid
• PubChem CID: 90681114
• Molecular Formula: C41H66N8O13
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.47
• IUPAC Name: (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid
• SMILES: CCCCCCCCCCCCCCC[C@H](NC(=O)c1cnccn1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C41H66N8O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-25(47-37(56)26-24-43-20-21-44-26)36(55)46-19-15-18-45-29(39(57)58)34(62-40-33(54)30(51)27(23-42)60-40)35-31(52)32(53)38(61-35)49-22-17-28(50)48-41(49)59/h17,20-22,24-25,27,29-35,38,40,45,51-54H,2-16,18-19,23,42H2,1H3,(H,46,55)(H,47,56)(H,57,58)(H,48,50,59)/t25-,27+,29-,30+,31-,32+,33+,34-,35-,38+,40-/m0/s1
• InChIKey: QOUPZTOCIBWSOZ-OHVRRLOISA-N
• XLogP: -0.43
• TPSA: 322.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid?

The IUPAC name of (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid (CID 90681114) is (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid.

What is the SMILES notation for (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid?

The canonical SMILES for (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid is CCCCCCCCCCCCCCC[C@H](NC(=O)c1cnccn1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid?

The InChIKey is QOUPZTOCIBWSOZ-OHVRRLOISA-N. The full InChI is InChI=1S/C41H66N8O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-25(47-37(56)26-24-43-20-21-44-26)36(55)46-19-15-18-45-29(39(57)58)34(62-40-33(54)30(51)27(23-42)60-40)35-31(52)32(53)38(61-35)49-22-17-28(50)48-41(49)59/h17,20-22,24-25,27,29-35,38,40,45,51-54H,2-16,18-19,23,42H2,1H3,(H,46,55)(H,47,56)(H,57,58)(H,48,50,59)/t25-,27+,29-,30+,31-,32+,33+,34-,35-,38+,40-/m0/s1.

What are the key properties of (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid?

(2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid has a molecular weight of 879.02 g/mol, XLogP of -0.43, 29 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[(2S)-2-(pyrazine-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid is sourced from PubChem (CID 90681114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).