(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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C26H32N4O12 — CID 513531

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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 513531) has the molecular formula C26H32N4O12 and a molecular weight of 592.56 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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 513531
• Molecular Formula: C26H32N4O12
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.20
• 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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccccc1CCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1
• InChI: InChI=1S/C26H32N4O12/c1-38-14-6-4-3-5-12(14)7-9-28-23(36)15-11-13(31)17(33)25(40-15)42-21(22(27)35)20-19(39-2)18(34)24(41-20)30-10-8-16(32)29-26(30)37/h3-6,8,10-11,13,17-21,24-25,31,33-34H,7,9H2,1-2H3,(H2,27,35)(H,28,36)(H,29,32,37)/t13-,17-,18+,19-,20-,21+,24+,25+/m0/s1
• InChIKey: OZMXSUJUBUXVJD-NLQQCSGASA-N
• XLogP: -2.99
• TPSA: 233.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	6
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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 513531) 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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccccc1CCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1.

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

The InChIKey is OZMXSUJUBUXVJD-NLQQCSGASA-N. The full InChI is InChI=1S/C26H32N4O12/c1-38-14-6-4-3-5-12(14)7-9-28-23(36)15-11-13(31)17(33)25(40-15)42-21(22(27)35)20-19(39-2)18(34)24(41-20)30-10-8-16(32)29-26(30)37/h3-6,8,10-11,13,17-21,24-25,31,33-34H,7,9H2,1-2H3,(H2,27,35)(H,28,36)(H,29,32,37)/t13-,17-,18+,19-,20-,21+,24+,25+/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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 592.56 g/mol, XLogP of -2.99, 11 rotatable bonds, 6 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]-3,4-dihydroxy-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 513531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).