(2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C14H27NO12 — CID 91855219

About (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 91855219) has the molecular formula C14H27NO12 and a molecular weight of 401.37 g/mol. Its IUPAC name is (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 91855219
• Molecular Formula: C14H27NO12
• Molecular Weight: 401.37 g/mol
• Exact Mass: 401.15
• IUPAC Name: (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
• InChI: InChI=1S/C14H27NO12/c15-5(2-16)9(21)10(22)8(20)4-26-14(13(24)25)1-6(18)11(23)12(27-14)7(19)3-17/h5-12,16-23H,1-4,15H2,(H,24,25)/t5-,6+,7+,8+,9+,10+,11+,12+,14+/m0/s1
• InChIKey: OOWWOEYNAWKMJB-CJKREDSBSA-N
• XLogP: -5.95
• TPSA: 243.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	401.37
LogP ≤ 5	-5.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 91855219) is (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1.

What is the InChIKey of (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is OOWWOEYNAWKMJB-CJKREDSBSA-N. The full InChI is InChI=1S/C14H27NO12/c15-5(2-16)9(21)10(22)8(20)4-26-14(13(24)25)1-6(18)11(23)12(27-14)7(19)3-17/h5-12,16-23H,1-4,15H2,(H,24,25)/t5-,6+,7+,8+,9+,10+,11+,12+,14+/m0/s1.

What are the key properties of (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

(2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 401.37 g/mol, XLogP of -5.95, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91855219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).