(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-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C24H28N4O12 — CID 71222146

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-[2-(hydroxymethyl)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-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 71222146) has the molecular formula C24H28N4O12 and a molecular weight of 564.50 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-[2-(hydroxymethyl)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-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 71222146
• Molecular Formula: C24H28N4O12
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.17
• 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-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: NC(=O)[C@H](O[C@H]1OC(C(=O)Nc2ccccc2CO)=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/C24H28N4O12/c25-20(35)19(18-11(9-30)16(33)22(39-18)28-6-5-15(32)27-24(28)37)40-23-17(34)13(31)7-14(38-23)21(36)26-12-4-2-1-3-10(12)8-29/h1-7,11,13,16-19,22-23,29-31,33-34H,8-9H2,(H2,25,35)(H,26,36)(H,27,32,37)/t11-,13-,16+,17-,18-,19+,22+,23+/m0/s1
• InChIKey: LDKSCTXPOAGLMG-FCKIQSQXSA-N
• XLogP: -3.63
• TPSA: 255.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	-3.63
H-Bond Donors ≤ 5	8
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-[2-(hydroxymethyl)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-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 71222146) 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-[2-(hydroxymethyl)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-[2-(hydroxymethyl)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-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is NC(=O)[C@H](O[C@H]1OC(C(=O)Nc2ccccc2CO)=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-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is LDKSCTXPOAGLMG-FCKIQSQXSA-N. The full InChI is InChI=1S/C24H28N4O12/c25-20(35)19(18-11(9-30)16(33)22(39-18)28-6-5-15(32)27-24(28)37)40-23-17(34)13(31)7-14(38-23)21(36)26-12-4-2-1-3-10(12)8-29/h1-7,11,13,16-19,22-23,29-31,33-34H,8-9H2,(H2,25,35)(H,26,36)(H,27,32,37)/t11-,13-,16+,17-,18-,19+,22+,23+/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-[2-(hydroxymethyl)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-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 564.50 g/mol, XLogP of -3.63, 9 rotatable bonds, 8 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-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 71222146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).