(2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C16H24N4O9 — CID 52946109

About (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 52946109) has the molecular formula C16H24N4O9 and a molecular weight of 416.39 g/mol. Its IUPAC name is (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 52946109
• Molecular Formula: C16H24N4O9
• Molecular Weight: 416.39 g/mol
• Exact Mass: 416.15
• IUPAC Name: (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: O=C(Cn1cc(CCCO)nn1)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
• InChI: InChI=1S/C16H24N4O9/c21-3-1-2-8-5-20(19-18-8)6-12(25)17-13-9(23)4-11(16(27)28)29-15(13)14(26)10(24)7-22/h4-5,9-10,13-15,21-24,26H,1-3,6-7H2,(H,17,25)(H,27,28)/t9-,10+,13+,14+,15+/m0/s1
• InChIKey: ZYOLWWQBGMXOGA-HFTJKPBSSA-N
• XLogP: -3.87
• TPSA: 207.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	416.39
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 52946109) is (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(Cn1cc(CCCO)nn1)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O.

What is the InChIKey of (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is ZYOLWWQBGMXOGA-HFTJKPBSSA-N. The full InChI is InChI=1S/C16H24N4O9/c21-3-1-2-8-5-20(19-18-8)6-12(25)17-13-9(23)4-11(16(27)28)29-15(13)14(26)10(24)7-22/h4-5,9-10,13-15,21-24,26H,1-3,6-7H2,(H,17,25)(H,27,28)/t9-,10+,13+,14+,15+/m0/s1.

What are the key properties of (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 416.39 g/mol, XLogP of -3.87, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-hydroxy-3-[[2-[4-(3-hydroxypropyl)triazol-1-yl]acetyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 52946109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).