6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid

C16H28N2O10 — CID 121461353

IUPAC6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
SMILESCOC1OC(CN)C(O)C(OC2OC(C(=O)O)C(C)C(O)C2O)C1NC(C)=O
InChIInChI=1S/C16H28N2O10/c1-5-9(20)11(22)16(27-12(5)14(23)24)28-13-8(18-6(2)19)15(25-3)26-7(4-17)10(13)21/h5,7-13,15-16,20-22H,4,17H2,1-3H3,(H,18,19)(H,23,24)
InChIKeyGGJBDNZFPWURRM-UHFFFAOYSA-N
MW408.40 g/mol
LogP-3.27
Rot. Bonds6

About 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid

6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid (PubChem CID 121461353) has the molecular formula C16H28N2O10 and a molecular weight of 408.40 g/mol. Its IUPAC name is 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
PubChem CID121461353
Molecular FormulaC16H28N2O10
Molecular Weight408.40 g/mol
Exact Mass408.17
IUPAC Name6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
SMILESCOC1OC(CN)C(O)C(OC2OC(C(=O)O)C(C)C(O)C2O)C1NC(C)=O
InChIInChI=1S/C16H28N2O10/c1-5-9(20)11(22)16(27-12(5)14(23)24)28-13-8(18-6(2)19)15(25-3)26-7(4-17)10(13)21/h5,7-13,15-16,20-22H,4,17H2,1-3H3,(H,18,19)(H,23,24)
InChIKeyGGJBDNZFPWURRM-UHFFFAOYSA-N
XLogP-3.27
TPSA190.03 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid with MolForge

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Related Compounds

(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
N-[(2R,5S)-4-[(2R)-6-formyl-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 126592101
N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 140602213
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162462613
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118705306
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10176047
(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
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 101001386
(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
3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 130340792
6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 14389189

Frequently Asked Questions

What is the IUPAC name of 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?
The IUPAC name of 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid (CID 121461353) is 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid.
What is the SMILES notation for 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?
The canonical SMILES for 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid is COC1OC(CN)C(O)C(OC2OC(C(=O)O)C(C)C(O)C2O)C1NC(C)=O.
What is the InChIKey of 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?
The InChIKey is GGJBDNZFPWURRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O10/c1-5-9(20)11(22)16(27-12(5)14(23)24)28-13-8(18-6(2)19)15(25-3)26-7(4-17)10(13)21/h5,7-13,15-16,20-22H,4,17H2,1-3H3,(H,18,19)(H,23,24).
What are the key properties of 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?
6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid has a molecular weight of 408.40 g/mol, XLogP of -3.27, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid is sourced from PubChem (CID 121461353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).