N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide

C15H25NO8S — CID 101127809

IUPACN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide
SMILESCO[C@@H]1C=C[C@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O1
InChIInChI=1S/C15H25NO8S/c1-7(19)16-12-14(21)13(20)9(6-18)24-15(12)25-10-3-4-11(22-2)23-8(10)5-17/h3-4,8-15,17-18,20-21H,5-6H2,1-2H3,(H,16,19)/t8-,9-,10+,11+,12-,13-,14-,15+/m1/s1
InChIKeyZVIBHHCNZCWTCX-NLWDKMCNSA-N
MW379.43 g/mol
LogP-2.05
Rot. Bonds6

About N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide (PubChem CID 101127809) has the molecular formula C15H25NO8S and a molecular weight of 379.43 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide
PubChem CID101127809
Molecular FormulaC15H25NO8S
Molecular Weight379.43 g/mol
Exact Mass379.13
IUPAC NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide
SMILESCO[C@@H]1C=C[C@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O1
InChIInChI=1S/C15H25NO8S/c1-7(19)16-12-14(21)13(20)9(6-18)24-15(12)25-10-3-4-11(22-2)23-8(10)5-17/h3-4,8-15,17-18,20-21H,5-6H2,1-2H3,(H,16,19)/t8-,9-,10+,11+,12-,13-,14-,15+/m1/s1
InChIKeyZVIBHHCNZCWTCX-NLWDKMCNSA-N
XLogP-2.05
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 5-2.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide with MolForge

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Related Compounds

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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
CID 166480175
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[2-(cyanomethylsulfanyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 59274064
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2S,3S,4R,5S,6R)-2-(4-aminophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56994174
N-[2-(disulfanyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123497316

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide (CID 101127809) is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide is CO[C@@H]1C=C[C@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide?
The InChIKey is ZVIBHHCNZCWTCX-NLWDKMCNSA-N. The full InChI is InChI=1S/C15H25NO8S/c1-7(19)16-12-14(21)13(20)9(6-18)24-15(12)25-10-3-4-11(22-2)23-8(10)5-17/h3-4,8-15,17-18,20-21H,5-6H2,1-2H3,(H,16,19)/t8-,9-,10+,11+,12-,13-,14-,15+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide has a molecular weight of 379.43 g/mol, XLogP of -2.05, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,6S)-2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-3-yl]acetamide is sourced from PubChem (CID 101127809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).