(3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide

C9H17NO7 — CID 163707465

IUPAC(3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide
SMILESCC(CO)O[C@H]1OC(C(N)=O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C9H17NO7/c1-3(2-11)16-9-6(14)4(12)5(13)7(17-9)8(10)15/h3-7,9,11-14H,2H2,1H3,(H2,10,15)/t3?,4?,5-,6+,7?,9+/m1/s1
InChIKeyNTDYKNXTSZODSQ-RPRFPVGJSA-N
MW251.23 g/mol
LogP-3.32
Rot. Bonds4

About (3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide

(3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide (PubChem CID 163707465) has the molecular formula C9H17NO7 and a molecular weight of 251.23 g/mol. Its IUPAC name is (3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide.

Molecular Properties

Compound Name(3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide
PubChem CID163707465
Molecular FormulaC9H17NO7
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name(3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide
SMILESCC(CO)O[C@H]1OC(C(N)=O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C9H17NO7/c1-3(2-11)16-9-6(14)4(12)5(13)7(17-9)8(10)15/h3-7,9,11-14H,2H2,1H3,(H2,10,15)/t3?,4?,5-,6+,7?,9+/m1/s1
InChIKeyNTDYKNXTSZODSQ-RPRFPVGJSA-N
XLogP-3.32
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 5-3.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,5S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxamide
CID 163647847
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431
(2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162991731
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid
CID 101011011
4,5-dihydroxy-6-(1-iodoethoxy)-3-propan-2-yloxane-2-carboxamide
CID 166802326
(3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 162706890
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide?
The IUPAC name of (3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide (CID 163707465) is (3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide.
What is the SMILES notation for (3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide?
The canonical SMILES for (3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide is CC(CO)O[C@H]1OC(C(N)=O)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of (3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide?
The InChIKey is NTDYKNXTSZODSQ-RPRFPVGJSA-N. The full InChI is InChI=1S/C9H17NO7/c1-3(2-11)16-9-6(14)4(12)5(13)7(17-9)8(10)15/h3-7,9,11-14H,2H2,1H3,(H2,10,15)/t3?,4?,5-,6+,7?,9+/m1/s1.
What are the key properties of (3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide?
(3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide has a molecular weight of 251.23 g/mol, XLogP of -3.32, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide is sourced from PubChem (CID 163707465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).