(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C24H25F3N4O12 — CID 71222047

About (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 71222047) has the molecular formula C24H25F3N4O12 and a molecular weight of 618.47 g/mol. Its IUPAC name is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 71222047
• Molecular Formula: C24H25F3N4O12
• Molecular Weight: 618.47 g/mol
• Exact Mass: 618.14
• IUPAC Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: NC(=O)[C@H](O[C@H]1OC(C(=O)Nc2ccc(OC(F)(F)F)cc2)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO
• InChI: InChI=1S/C24H25F3N4O12/c25-24(26,27)43-10-3-1-9(2-4-10)29-20(38)13-7-12(33)16(36)22(40-13)42-18(19(28)37)17-11(8-32)15(35)21(41-17)31-6-5-14(34)30-23(31)39/h1-7,11-12,15-18,21-22,32-33,35-36H,8H2,(H2,28,37)(H,29,38)(H,30,34,39)/t11-,12-,15+,16-,17-,18+,21+,22+/m0/s1
• InChIKey: CBRAMOQSUSSDQX-AKNNTWGUSA-N
• XLogP: -2.23
• TPSA: 244.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.47
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 71222047) is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is NC(=O)[C@H](O[C@H]1OC(C(=O)Nc2ccc(OC(F)(F)F)cc2)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO.

What is the InChIKey of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is CBRAMOQSUSSDQX-AKNNTWGUSA-N. The full InChI is InChI=1S/C24H25F3N4O12/c25-24(26,27)43-10-3-1-9(2-4-10)29-20(38)13-7-12(33)16(36)22(40-13)42-18(19(28)37)17-11(8-32)15(35)21(41-17)31-6-5-14(34)30-23(31)39/h1-7,11-12,15-18,21-22,32-33,35-36H,8H2,(H2,28,37)(H,29,38)(H,30,34,39)/t11-,12-,15+,16-,17-,18+,21+,22+/m0/s1.

What are the key properties of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 618.47 g/mol, XLogP of -2.23, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 71222047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).