(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-3,4-dihydro-2H-pyran-6-carboxamide

C25H28N4O12 — CID 142045513

About (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 142045513) has the molecular formula C25H28N4O12 and a molecular weight of 576.52 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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 142045513
• Molecular Formula: C25H28N4O12
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.17
• IUPAC Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc3c(c2)OCO3)=C[C@H](C)[C@@H]1O)C(N)=O
• InChI: InChI=1S/C25H28N4O12/c1-10-7-14(22(34)27-11-3-4-12-13(8-11)38-9-37-12)39-24(16(10)31)41-20(21(26)33)19-18(36-2)17(32)23(40-19)29-6-5-15(30)28-25(29)35/h3-8,10,16-20,23-24,31-32H,9H2,1-2H3,(H2,26,33)(H,27,34)(H,28,30,35)/t10-,16-,17+,18-,19-,20+,23+,24+/m0/s1
• InChIKey: RURXUMRBYMADCI-WMCYNVRZSA-N
• XLogP: -1.72
• TPSA: 222.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	5
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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 142045513) is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-3,4-dihydro-2H-pyran-6-carboxamide is CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc3c(c2)OCO3)=C[C@H](C)[C@@H]1O)C(N)=O.

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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is RURXUMRBYMADCI-WMCYNVRZSA-N. The full InChI is InChI=1S/C25H28N4O12/c1-10-7-14(22(34)27-11-3-4-12-13(8-11)38-9-37-12)39-24(16(10)31)41-20(21(26)33)19-18(36-2)17(32)23(40-19)29-6-5-15(30)28-25(29)35/h3-8,10,16-20,23-24,31-32H,9H2,1-2H3,(H2,26,33)(H,27,34)(H,28,30,35)/t10-,16-,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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 576.52 g/mol, XLogP of -1.72, 8 rotatable bonds, 5 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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(1,3-benzodioxol-5-yl)-3-hydroxy-4-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 142045513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).