cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

C23H31N3O12 — CID 71211515

About cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 71211515) has the molecular formula C23H31N3O12 and a molecular weight of 541.51 g/mol. Its IUPAC name is cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 71211515
• Molecular Formula: C23H31N3O12
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.19
• IUPAC Name: cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: CO[C@@H]1C([C@@H](O[C@H]2OC(C(=O)OC3CCCCC3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O
• InChI: InChI=1S/C23H31N3O12/c1-34-16-15(30)20(26-8-7-13(28)25-23(26)33)37-17(16)18(19(24)31)38-22-14(29)11(27)9-12(36-22)21(32)35-10-5-3-2-4-6-10/h7-11,14-18,20,22,27,29-30H,2-6H2,1H3,(H2,24,31)(H,25,28,33)/t11-,14-,15+,16-,17?,18+,20+,22+/m0/s1
• InChIKey: BFJIKXLNZBDNAH-JHQQMZTPSA-N
• XLogP: -2.48
• TPSA: 221.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 71211515) is cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is CO[C@@H]1C([C@@H](O[C@H]2OC(C(=O)OC3CCCCC3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O.

What is the InChIKey of cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is BFJIKXLNZBDNAH-JHQQMZTPSA-N. The full InChI is InChI=1S/C23H31N3O12/c1-34-16-15(30)20(26-8-7-13(28)25-23(26)33)37-17(16)18(19(24)31)38-22-14(29)11(27)9-12(36-22)21(32)35-10-5-3-2-4-6-10/h7-11,14-18,20,22,27,29-30H,2-6H2,1H3,(H2,24,31)(H,25,28,33)/t11-,14-,15+,16-,17?,18+,20+,22+/m0/s1.

What are the key properties of cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 541.51 g/mol, XLogP of -2.48, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 71211515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).