(2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol

C17H24N2O10 — CID 171727355

About (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol

(2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol (PubChem CID 171727355) has the molecular formula C17H24N2O10 and a molecular weight of 416.38 g/mol. Its IUPAC name is (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol
• PubChem CID: 171727355
• Molecular Formula: C17H24N2O10
• Molecular Weight: 416.38 g/mol
• Exact Mass: 416.14
• IUPAC Name: (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol
• SMILES: C#CCO/N=C/C1O[C@@H](O[C@@H]2C(CO)O[C@@H]3OC(C)=NC3[C@H]2O)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H24N2O10/c1-3-4-25-18-5-8-11(21)13(23)14(24)17(27-8)29-15-9(6-20)28-16-10(12(15)22)19-7(2)26-16/h1,5,8-17,20-24H,4,6H2,2H3/b18-5+/t8?,9?,10?,11-,12+,13-,14?,15+,16-,17-/m0/s1
• InChIKey: ATIGNEOKEHCPBK-LBJRLJFFSA-N
• XLogP: -3.29
• TPSA: 172.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.38
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol?

The IUPAC name of (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol (CID 171727355) is (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol.

What is the SMILES notation for (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol?

The canonical SMILES for (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol is C#CCO/N=C/C1O[C@@H](O[C@@H]2C(CO)O[C@@H]3OC(C)=NC3[C@H]2O)C(O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol?

The InChIKey is ATIGNEOKEHCPBK-LBJRLJFFSA-N. The full InChI is InChI=1S/C17H24N2O10/c1-3-4-25-18-5-8-11(21)13(23)14(24)17(27-8)29-15-9(6-20)28-16-10(12(15)22)19-7(2)26-16/h1,5,8-17,20-24H,4,6H2,2H3/b18-5+/t8?,9?,10?,11-,12+,13-,14?,15+,16-,17-/m0/s1.

What are the key properties of (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol?

(2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol has a molecular weight of 416.38 g/mol, XLogP of -3.29, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol is sourced from PubChem (CID 171727355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).