(2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C17H30N2O13 — CID 70795281

About (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 70795281) has the molecular formula C17H30N2O13 and a molecular weight of 470.43 g/mol. Its IUPAC name is (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 70795281
• Molecular Formula: C17H30N2O13
• Molecular Weight: 470.43 g/mol
• Exact Mass: 470.17
• IUPAC Name: (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(O)[C@@H](O)C(CO[C@]2(C(=O)O)CC(O)[C@@H](N)C([C@H](O)[C@H](O)CO)O2)O[C@@H]1O
• InChI: InChI=1S/C17H30N2O13/c1-5(21)19-10-13(26)12(25)8(31-15(10)27)4-30-17(16(28)29)2-6(22)9(18)14(32-17)11(24)7(23)3-20/h6-15,20,22-27H,2-4,18H2,1H3,(H,19,21)(H,28,29)/t6?,7-,8?,9-,10?,11-,12+,13?,14?,15+,17-/m1/s1
• InChIKey: IITHXXINJWSLSW-YJWKUUJLSA-N
• XLogP: -6.08
• TPSA: 261.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.43
LogP ≤ 5	-6.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 70795281) is (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)NC1C(O)[C@@H](O)C(CO[C@]2(C(=O)O)CC(O)[C@@H](N)C([C@H](O)[C@H](O)CO)O2)O[C@@H]1O.

What is the InChIKey of (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is IITHXXINJWSLSW-YJWKUUJLSA-N. The full InChI is InChI=1S/C17H30N2O13/c1-5(21)19-10-13(26)12(25)8(31-15(10)27)4-30-17(16(28)29)2-6(22)9(18)14(32-17)11(24)7(23)3-20/h6-15,20,22-27H,2-4,18H2,1H3,(H,19,21)(H,28,29)/t6?,7-,8?,9-,10?,11-,12+,13?,14?,15+,17-/m1/s1.

What are the key properties of (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 470.43 g/mol, XLogP of -6.08, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 70795281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).