N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C17H31N5O10S — CID 100932352

About N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 100932352) has the molecular formula C17H31N5O10S and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 100932352
• Molecular Formula: C17H31N5O10S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.18
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NNC(N)=S
• InChI: InChI=1S/C17H31N5O10S/c1-5(25)19-9-13(29)14(8(4-24)30-15(9)21-22-17(18)33)32-16-10(20-6(2)26)12(28)11(27)7(3-23)31-16/h7-16,21,23-24,27-29H,3-4H2,1-2H3,(H,19,25)(H,20,26)(H3,18,22,33)/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16+/m1/s1
• InChIKey: JJZBVFCPMMRYMZ-QELKQAQVSA-N
• XLogP: -5.76
• TPSA: 237.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 100932352) is N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NNC(N)=S.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is JJZBVFCPMMRYMZ-QELKQAQVSA-N. The full InChI is InChI=1S/C17H31N5O10S/c1-5(25)19-9-13(29)14(8(4-24)30-15(9)21-22-17(18)33)32-16-10(20-6(2)26)12(28)11(27)7(3-23)31-16/h7-16,21,23-24,27-29H,3-4H2,1-2H3,(H,19,25)(H,20,26)(H3,18,22,33)/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16+/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 497.53 g/mol, XLogP of -5.76, 8 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-carbamothioylhydrazinyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 100932352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).