(3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid

C19H35NO8 — CID 59064316

IUPAC(3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
SMILESCC1[C@H](COC[C@H]2C(CO)O[C@@H](CO)C(N)[C@H]2C)OC(C(=O)O)[C@H](CO)[C@@H]1C
InChIInChI=1S/C19H35NO8/c1-9-10(2)16(28-18(19(24)25)12(9)4-21)8-26-7-13-11(3)17(20)15(6-23)27-14(13)5-22/h9-18,21-23H,4-8,20H2,1-3H3,(H,24,25)/t9-,10?,11+,12-,13-,14?,15+,16+,17?,18?/m1/s1
InChIKeyCWTMZOUEFBRXSN-GQECEDJPSA-N
MW405.49 g/mol
LogP-0.93
Rot. Bonds8

About (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid

(3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid (PubChem CID 59064316) has the molecular formula C19H35NO8 and a molecular weight of 405.49 g/mol. Its IUPAC name is (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
PubChem CID59064316
Molecular FormulaC19H35NO8
Molecular Weight405.49 g/mol
Exact Mass405.24
IUPAC Name(3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
SMILESCC1[C@H](COC[C@H]2C(CO)O[C@@H](CO)C(N)[C@H]2C)OC(C(=O)O)[C@H](CO)[C@@H]1C
InChIInChI=1S/C19H35NO8/c1-9-10(2)16(28-18(19(24)25)12(9)4-21)8-26-7-13-11(3)17(20)15(6-23)27-14(13)5-22/h9-18,21-23H,4-8,20H2,1-3H3,(H,24,25)/t9-,10?,11+,12-,13-,14?,15+,16+,17?,18?/m1/s1
InChIKeyCWTMZOUEFBRXSN-GQECEDJPSA-N
XLogP-0.93
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid with MolForge

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Related Compounds

(3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
CID 154621071
(3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59064324
2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid
CID 20824874
(3R,4S,6S)-3-[[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 59859190
(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid
CID 129100441
(3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid
CID 118296885
3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 59069030
3-[[3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]methoxymethyl]-6-[[6-[[6-(2,2-dimethylpropyl)-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 130193522
(2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 89271415
4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid
CID 78039136
(3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 154612296
(3R,4S,5S)-5-(aminomethyl)-3,4-dimethyloxolane-2-carboxylic acid
CID 59036333

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid?
The IUPAC name of (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid (CID 59064316) is (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid?
The canonical SMILES for (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid is CC1[C@H](COC[C@H]2C(CO)O[C@@H](CO)C(N)[C@H]2C)OC(C(=O)O)[C@H](CO)[C@@H]1C.
What is the InChIKey of (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid?
The InChIKey is CWTMZOUEFBRXSN-GQECEDJPSA-N. The full InChI is InChI=1S/C19H35NO8/c1-9-10(2)16(28-18(19(24)25)12(9)4-21)8-26-7-13-11(3)17(20)15(6-23)27-14(13)5-22/h9-18,21-23H,4-8,20H2,1-3H3,(H,24,25)/t9-,10?,11+,12-,13-,14?,15+,16+,17?,18?/m1/s1.
What are the key properties of (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid?
(3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid has a molecular weight of 405.49 g/mol, XLogP of -0.93, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid is sourced from PubChem (CID 59064316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).