(2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C21H29FN4O15 — CID 101339608

About (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 101339608) has the molecular formula C21H29FN4O15 and a molecular weight of 596.47 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 101339608
• Molecular Formula: C21H29FN4O15
• Molecular Weight: 596.47 g/mol
• Exact Mass: 596.16
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OCC(=O)NC(C(=O)O)C(O)Cn2cc(F)c(=O)[nH]c2=O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C21H29FN4O15/c1-7(28)23-13-9(29)2-21(19(37)38,41-16(13)15(33)11(31)5-27)40-6-12(32)24-14(18(35)36)10(30)4-26-3-8(22)17(34)25-20(26)39/h3,9-11,13-16,27,29-31,33H,2,4-6H2,1H3,(H,23,28)(H,24,32)(H,35,36)(H,37,38)(H,25,34,39)/t9-,10?,11+,13+,14?,15+,16+,21-/m0/s1
• InChIKey: VFHCZIKPQUNOGV-XYCZWQDGSA-N
• XLogP: -6.23
• TPSA: 307.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	-6.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 101339608) is (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OCC(=O)NC(C(=O)O)C(O)Cn2cc(F)c(=O)[nH]c2=O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is VFHCZIKPQUNOGV-XYCZWQDGSA-N. The full InChI is InChI=1S/C21H29FN4O15/c1-7(28)23-13-9(29)2-21(19(37)38,41-16(13)15(33)11(31)5-27)40-6-12(32)24-14(18(35)36)10(30)4-26-3-8(22)17(34)25-20(26)39/h3,9-11,13-16,27,29-31,33H,2,4-6H2,1H3,(H,23,28)(H,24,32)(H,35,36)(H,37,38)(H,25,34,39)/t9-,10?,11+,13+,14?,15+,16+,21-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 596.47 g/mol, XLogP of -6.23, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[2-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 101339608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).