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

C12H22N2O9 — CID 171126794

IUPAC(2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESC[C@H]1OC(O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2N)[C@@H]1O
InChIInChI=1S/C12H22N2O9/c1-2-5(15)8(4(14)11(20)21-2)22-12-3(13)6(16)7(17)9(23-12)10(18)19/h2-9,11-12,15-17,20H,13-14H2,1H3,(H,18,19)/t2-,3-,4-,5-,6-,7-,8-,9+,11?,12+/m1/s1
InChIKeyHSKBWDDWIRNTDB-HKZVQUIMSA-N
MW338.31 g/mol
LogP-4.34
Rot. Bonds3

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

(2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 171126794) has the molecular formula C12H22N2O9 and a molecular weight of 338.31 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID171126794
Molecular FormulaC12H22N2O9
Molecular Weight338.31 g/mol
Exact Mass338.13
IUPAC Name(2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESC[C@H]1OC(O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2N)[C@@H]1O
InChIInChI=1S/C12H22N2O9/c1-2-5(15)8(4(14)11(20)21-2)22-12-3(13)6(16)7(17)9(23-12)10(18)19/h2-9,11-12,15-17,20H,13-14H2,1H3,(H,18,19)/t2-,3-,4-,5-,6-,7-,8-,9+,11?,12+/m1/s1
InChIKeyHSKBWDDWIRNTDB-HKZVQUIMSA-N
XLogP-4.34
TPSA197.95 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 5-4.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

(3S,4S,5S)-3,4,5-trihydroxy-6-[(3S,4R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxane-2-carboxylic acid
CID 163072589
6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21018224
(1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol
CID 3086075
(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
6-[2-[2-carboxy-4,5-dihydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990335
(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,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 91848298
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91861422
(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91844942
(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 25010114
(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
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91847976

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 171126794) is (2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is C[C@H]1OC(O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2N)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is HSKBWDDWIRNTDB-HKZVQUIMSA-N. The full InChI is InChI=1S/C12H22N2O9/c1-2-5(15)8(4(14)11(20)21-2)22-12-3(13)6(16)7(17)9(23-12)10(18)19/h2-9,11-12,15-17,20H,13-14H2,1H3,(H,18,19)/t2-,3-,4-,5-,6-,7-,8-,9+,11?,12+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
(2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of -4.34, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171126794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).