(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]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide

C25H30N4O11 — CID 71222070

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]-N-(4-ethylphenyl)-3,4-dihydroxy-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]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 71222070) has the molecular formula C25H30N4O11 and a molecular weight of 562.53 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]-N-(4-ethylphenyl)-3,4-dihydroxy-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]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 71222070
• Molecular Formula: C25H30N4O11
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.19
• 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]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCc1ccc(NC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3CO)O2)cc1
• InChI: InChI=1S/C25H30N4O11/c1-2-11-3-5-12(6-4-11)27-22(36)15-9-14(31)18(34)24(38-15)40-20(21(26)35)19-13(10-30)17(33)23(39-19)29-8-7-16(32)28-25(29)37/h3-9,13-14,17-20,23-24,30-31,33-34H,2,10H2,1H3,(H2,26,35)(H,27,36)(H,28,32,37)/t13-,14-,17+,18-,19-,20+,23+,24+/m0/s1
• InChIKey: HPBHNSKWWUSTMK-NHEBTGHKSA-N
• XLogP: -2.56
• TPSA: 235.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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]-N-(4-ethylphenyl)-3,4-dihydroxy-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]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (CID 71222070) 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]-N-(4-ethylphenyl)-3,4-dihydroxy-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]-N-(4-ethylphenyl)-3,4-dihydroxy-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]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is CCc1ccc(NC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3CO)O2)cc1.

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]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is HPBHNSKWWUSTMK-NHEBTGHKSA-N. The full InChI is InChI=1S/C25H30N4O11/c1-2-11-3-5-12(6-4-11)27-22(36)15-9-14(31)18(34)24(38-15)40-20(21(26)35)19-13(10-30)17(33)23(39-19)29-8-7-16(32)28-25(29)37/h3-9,13-14,17-20,23-24,30-31,33-34H,2,10H2,1H3,(H2,26,35)(H,27,36)(H,28,32,37)/t13-,14-,17+,18-,19-,20+,23+,24+/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]-N-(4-ethylphenyl)-3,4-dihydroxy-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]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 562.53 g/mol, XLogP of -2.56, 9 rotatable bonds, 7 hydrogen bond donors, and 12 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]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 71222070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).