(2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid

C14H25N3O9 — CID 91859486

IUPAC(2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@H]2C(=O)O)O[C@H](C)[C@H](N)[C@@H]1O
InChIInChI=1S/C14H25N3O9/c1-3-5(15)8(19)7(17-4(2)18)14(24-3)26-10-9(20)6(16)13(23)25-11(10)12(21)22/h3,5-11,13-14,19-20,23H,15-16H2,1-2H3,(H,17,18)(H,21,22)/t3-,5+,6-,7-,8+,9-,10-,11-,13-,14+/m1/s1
InChIKeyXRDALJKHQIUOON-OJBAREEPSA-N
MW379.37 g/mol
LogP-4.20
Rot. Bonds4

About (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid (PubChem CID 91859486) has the molecular formula C14H25N3O9 and a molecular weight of 379.37 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid
PubChem CID91859486
Molecular FormulaC14H25N3O9
Molecular Weight379.37 g/mol
Exact Mass379.16
IUPAC Name(2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@H]2C(=O)O)O[C@H](C)[C@H](N)[C@@H]1O
InChIInChI=1S/C14H25N3O9/c1-3-5(15)8(19)7(17-4(2)18)14(24-3)26-10-9(20)6(16)13(23)25-11(10)12(21)22/h3,5-11,13-14,19-20,23H,15-16H2,1-2H3,(H,17,18)(H,21,22)/t3-,5+,6-,7-,8+,9-,10-,11-,13-,14+/m1/s1
InChIKeyXRDALJKHQIUOON-OJBAREEPSA-N
XLogP-4.20
TPSA206.82 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.37
LogP ≤ 5-4.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 134160283
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-2-carboxy-4-hydroxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 171126764
(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2R)-2,3-dihydroxypropoxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 51355531
(2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 91859184
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91860615
N-[(2R,3S,4R,5S,6S)-5-amino-2,4-dihydroxy-6-methyloxan-3-yl]acetamide
CID 91851645
3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 58719516
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 156618365
3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 130340792
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid
CID 122404185
(2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid
CID 56927893
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 171122664

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid (CID 91859486) is (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@H]2C(=O)O)O[C@H](C)[C@H](N)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid?
The InChIKey is XRDALJKHQIUOON-OJBAREEPSA-N. The full InChI is InChI=1S/C14H25N3O9/c1-3-5(15)8(19)7(17-4(2)18)14(24-3)26-10-9(20)6(16)13(23)25-11(10)12(21)22/h3,5-11,13-14,19-20,23H,15-16H2,1-2H3,(H,17,18)(H,21,22)/t3-,5+,6-,7-,8+,9-,10-,11-,13-,14+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid has a molecular weight of 379.37 g/mol, XLogP of -4.20, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91859486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).