1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide

C16H27N5O6S — CID 70898513

IUPAC1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide
SMILESCS[C@@H]1OC(CO)[C@H](O)C(n2cc(C(=O)NCCN3CCOCC3)nn2)C1O
InChIInChI=1S/C16H27N5O6S/c1-28-16-14(24)12(13(23)11(9-22)27-16)21-8-10(18-19-21)15(25)17-2-3-20-4-6-26-7-5-20/h8,11-14,16,22-24H,2-7,9H2,1H3,(H,17,25)/t11?,12?,13-,14?,16-/m0/s1
InChIKeyZDQUEPDNMYMYGB-JDFWKPMISA-N
MW417.49 g/mol
LogP-2.32
Rot. Bonds7

About 1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide

1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide (PubChem CID 70898513) has the molecular formula C16H27N5O6S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide
PubChem CID70898513
Molecular FormulaC16H27N5O6S
Molecular Weight417.49 g/mol
Exact Mass417.17
IUPAC Name1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide
SMILESCS[C@@H]1OC(CO)[C@H](O)C(n2cc(C(=O)NCCN3CCOCC3)nn2)C1O
InChIInChI=1S/C16H27N5O6S/c1-28-16-14(24)12(13(23)11(9-22)27-16)21-8-10(18-19-21)15(25)17-2-3-20-4-6-26-7-5-20/h8,11-14,16,22-24H,2-7,9H2,1H3,(H,17,25)/t11?,12?,13-,14?,16-/m0/s1
InChIKeyZDQUEPDNMYMYGB-JDFWKPMISA-N
XLogP-2.32
TPSA142.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide?
The IUPAC name of 1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide (CID 70898513) is 1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide is CS[C@@H]1OC(CO)[C@H](O)C(n2cc(C(=O)NCCN3CCOCC3)nn2)C1O.
What is the InChIKey of 1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide?
The InChIKey is ZDQUEPDNMYMYGB-JDFWKPMISA-N. The full InChI is InChI=1S/C16H27N5O6S/c1-28-16-14(24)12(13(23)11(9-22)27-16)21-8-10(18-19-21)15(25)17-2-3-20-4-6-26-7-5-20/h8,11-14,16,22-24H,2-7,9H2,1H3,(H,17,25)/t11?,12?,13-,14?,16-/m0/s1.
What are the key properties of 1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide?
1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide has a molecular weight of 417.49 g/mol, XLogP of -2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 70898513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).