(2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

C11H19N3O8S — CID 156615456

About (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

(2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (PubChem CID 156615456) has the molecular formula C11H19N3O8S and a molecular weight of 353.35 g/mol. Its IUPAC name is (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
• PubChem CID: 156615456
• Molecular Formula: C11H19N3O8S
• Molecular Weight: 353.35 g/mol
• Exact Mass: 353.09
• IUPAC Name: (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
• SMILES: CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
• InChI: InChI=1S/C11H19N3O8S/c1-4(16)12-5(3-23-14-21)10(19)13-7-9(18)8(17)6(2-15)22-11(7)20/h5-9,11,15,17-18,20H,2-3H2,1H3,(H,12,16)(H,13,19)/t5-,6+,7+,8+,9+,11-/m0/s1
• InChIKey: JUOSQILIKVRXFQ-PFQGKNLYSA-N
• XLogP: -3.18
• TPSA: 177.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.35
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The IUPAC name of (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (CID 156615456) is (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

What is the SMILES notation for (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The canonical SMILES for (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O.

What is the InChIKey of (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The InChIKey is JUOSQILIKVRXFQ-PFQGKNLYSA-N. The full InChI is InChI=1S/C11H19N3O8S/c1-4(16)12-5(3-23-14-21)10(19)13-7-9(18)8(17)6(2-15)22-11(7)20/h5-9,11,15,17-18,20H,2-3H2,1H3,(H,12,16)(H,13,19)/t5-,6+,7+,8+,9+,11-/m0/s1.

What are the key properties of (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

(2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide has a molecular weight of 353.35 g/mol, XLogP of -3.18, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 156615456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).