(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-(furan-2-ylmethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide

C22H26N4O12 — CID 71222142

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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 71222142) has the molecular formula C22H26N4O12 and a molecular weight of 538.47 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]-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 71222142
• Molecular Formula: C22H26N4O12
• Molecular Weight: 538.47 g/mol
• Exact Mass: 538.15
• 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-(furan-2-ylmethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: NC(=O)[C@H](O[C@H]1OC(C(=O)NCc2ccco2)=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/C22H26N4O12/c23-18(32)17(16-10(8-27)14(30)20(37-16)26-4-3-13(29)25-22(26)34)38-21-15(31)11(28)6-12(36-21)19(33)24-7-9-2-1-5-35-9/h1-6,10-11,14-17,20-21,27-28,30-31H,7-8H2,(H2,23,32)(H,24,33)(H,25,29,34)/t10-,11-,14+,15-,16-,17+,20+,21+/m0/s1
• InChIKey: ZUHDMTYCTIABRY-JZQZQQMFSA-N
• XLogP: -3.85
• TPSA: 248.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	-3.85
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]-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (CID 71222142) 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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is NC(=O)[C@H](O[C@H]1OC(C(=O)NCc2ccco2)=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]-N-(furan-2-ylmethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is ZUHDMTYCTIABRY-JZQZQQMFSA-N. The full InChI is InChI=1S/C22H26N4O12/c23-18(32)17(16-10(8-27)14(30)20(37-16)26-4-3-13(29)25-22(26)34)38-21-15(31)11(28)6-12(36-21)19(33)24-7-9-2-1-5-35-9/h1-6,10-11,14-17,20-21,27-28,30-31H,7-8H2,(H2,23,32)(H,24,33)(H,25,29,34)/t10-,11-,14+,15-,16-,17+,20+,21+/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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 538.47 g/mol, XLogP of -3.85, 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]-N-(furan-2-ylmethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 71222142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).