[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate

C39H61N5O13 — CID 71210464

About [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate

[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate (PubChem CID 71210464) has the molecular formula C39H61N5O13 and a molecular weight of 807.94 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate
• PubChem CID: 71210464
• Molecular Formula: C39H61N5O13
• Molecular Weight: 807.94 g/mol
• Exact Mass: 807.43
• IUPAC Name: [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C39H61N5O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(48)55-32-24(23-45)31(56-37(32)44-21-19-28(47)43-39(44)53)33(34(40)50)57-38-30(49)26(46)22-27(54-38)36(52)42-25-17-15-16-20-41-35(25)51/h19,21-22,24-26,30-33,37-38,45-46,49H,2-18,20,23H2,1H3,(H2,40,50)(H,41,51)(H,42,52)(H,43,47,53)/t24-,25+,26+,30+,31+,32-,33-,37-,38-/m1/s1
• InChIKey: PSCIGJSZNJEYET-PWPZZOECSA-N
• XLogP: 1.05
• TPSA: 270.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.94
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate?

The IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate (CID 71210464) is [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate?

The canonical SMILES for [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate?

The InChIKey is PSCIGJSZNJEYET-PWPZZOECSA-N. The full InChI is InChI=1S/C39H61N5O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(48)55-32-24(23-45)31(56-37(32)44-21-19-28(47)43-39(44)53)33(34(40)50)57-38-30(49)26(46)22-27(54-38)36(52)42-25-17-15-16-20-41-35(25)51/h19,21-22,24-26,30-33,37-38,45-46,49H,2-18,20,23H2,1H3,(H2,40,50)(H,41,51)(H,42,52)(H,43,47,53)/t24-,25+,26+,30+,31+,32-,33-,37-,38-/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate?

[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate has a molecular weight of 807.94 g/mol, XLogP of 1.05, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate is sourced from PubChem (CID 71210464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).