N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide

C9H17NO5S — CID 54078355

IUPACN-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide
SMILESCOC1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C9H17NO5S/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9?/m1/s1
InChIKeyMLHYOWBDQSYWTO-VARJHODCSA-N
MW251.30 g/mol
LogP-1.71
Rot. Bonds3

About N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide

N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide (PubChem CID 54078355) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide
PubChem CID54078355
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC NameN-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide
SMILESCOC1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C9H17NO5S/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9?/m1/s1
InChIKeyMLHYOWBDQSYWTO-VARJHODCSA-N
XLogP-1.71
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide
CID 90473050
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
methyl 3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)piperidine-2-carboxylate
CID 71226736
N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]acetamide
CID 130460609
N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide
CID 126705030
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide
CID 23380361
N-[(3R)-2,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
CID 174192360
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 54378063
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
CID 101009658

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide (CID 54078355) is N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide is COC1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide?
The InChIKey is MLHYOWBDQSYWTO-VARJHODCSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide?
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide has a molecular weight of 251.30 g/mol, XLogP of -1.71, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide is sourced from PubChem (CID 54078355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).