N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C81H119N15O31 — CID 167677939

About N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 167677939) has the molecular formula C81H119N15O31 and a molecular weight of 1798.92 g/mol. Its IUPAC name is N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
• PubChem CID: 167677939
• Molecular Formula: C81H119N15O31
• Molecular Weight: 1798.92 g/mol
• Exact Mass: 1797.82
• IUPAC Name: N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)CCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)N3CCC3)[C@H]2CC(=O)Cn2cc(COCc3cn(CC(=O)N[C@H]4[C@H](O[C@@H]5CCC[C@H](NC(=O)c6cc(=O)[nH]c(=O)[nH]6)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4O[C@@H](CC4CCCCC4)C(=O)N4CCC4)nn3)nn2)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C81H119N15O31/c1-38-60(103)64(107)66(109)78(118-38)126-69-46(82-72(111)48-28-56(100)87-80(115)84-48)17-9-19-50(69)122-76-45(68(62(105)54(34-97)124-76)120-52(74(113)93-21-11-22-93)25-40-13-5-3-6-14-40)27-44(99)32-95-30-42(89-91-95)36-117-37-43-31-96(92-90-43)33-58(102)86-59-71(121-53(75(114)94-23-12-24-94)26-41-15-7-4-8-16-41)63(106)55(35-98)125-77(59)123-51-20-10-18-47(83-73(112)49-29-57(101)88-81(116)85-49)70(51)127-79-67(110)65(108)61(104)39(2)119-79/h28-31,38-41,45-47,50-55,59-71,76-79,97-98,103-110H,3-27,32-37H2,1-2H3,(H,82,111)(H,83,112)(H,86,102)(H2,84,87,100,115)(H2,85,88,101,116)/t38-,39-,45+,46-,47-,50+,51+,52-,53-,54+,55+,59+,60+,61+,62-,63-,64+,65+,66-,67-,68+,69+,70+,71+,76+,77+,78-,79-/m0/s1
• InChIKey: VCCHKHBLPQULES-XFHCGCGVSA-N
• XLogP: -5.37
• TPSA: 641.68 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.92
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?

The IUPAC name of N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 167677939) is N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

What is the SMILES notation for N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?

The canonical SMILES for N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)CCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)N3CCC3)[C@H]2CC(=O)Cn2cc(COCc3cn(CC(=O)N[C@H]4[C@H](O[C@@H]5CCC[C@H](NC(=O)c6cc(=O)[nH]c(=O)[nH]6)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4O[C@@H](CC4CCCCC4)C(=O)N4CCC4)nn3)nn2)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?

The InChIKey is VCCHKHBLPQULES-XFHCGCGVSA-N. The full InChI is InChI=1S/C81H119N15O31/c1-38-60(103)64(107)66(109)78(118-38)126-69-46(82-72(111)48-28-56(100)87-80(115)84-48)17-9-19-50(69)122-76-45(68(62(105)54(34-97)124-76)120-52(74(113)93-21-11-22-93)25-40-13-5-3-6-14-40)27-44(99)32-95-30-42(89-91-95)36-117-37-43-31-96(92-90-43)33-58(102)86-59-71(121-53(75(114)94-23-12-24-94)26-41-15-7-4-8-16-41)63(106)55(35-98)125-77(59)123-51-20-10-18-47(83-73(112)49-29-57(101)88-81(116)85-49)70(51)127-79-67(110)65(108)61(104)39(2)119-79/h28-31,38-41,45-47,50-55,59-71,76-79,97-98,103-110H,3-27,32-37H2,1-2H3,(H,82,111)(H,83,112)(H,86,102)(H2,84,87,100,115)(H2,85,88,101,116)/t38-,39-,45+,46-,47-,50+,51+,52-,53-,54+,55+,59+,60+,61+,62-,63-,64+,65+,66-,67-,68+,69+,70+,71+,76+,77+,78-,79-/m0/s1.

What are the key properties of N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?

N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 1798.92 g/mol, XLogP of -5.37, 35 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3R)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-3-[3-[4-[[1-[2-[[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R,3S)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]-2-oxopropyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 167677939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).