(3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol

C12H20N2O9 — CID 10314929

About (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol

(3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol (PubChem CID 10314929) has the molecular formula C12H20N2O9 and a molecular weight of 336.30 g/mol. Its IUPAC name is (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol.

Molecular Properties

• Compound Name: (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol
• PubChem CID: 10314929
• Molecular Formula: C12H20N2O9
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.12
• IUPAC Name: (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol
• SMILES: OC[C@H]1O[C@H](NC2=N[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H20N2O9/c15-1-2-4(16)6(18)9(21)11(22-2)14-12-13-3-5(17)7(19)8(20)10(3)23-12/h2-11,15-21H,1H2,(H,13,14)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+/m1/s1
• InChIKey: OYLOCLUQGOSJSY-VNJXCGMNSA-N
• XLogP: -5.40
• TPSA: 184.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	336.30
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol?

The IUPAC name of (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol (CID 10314929) is (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol.

What is the SMILES notation for (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol?

The canonical SMILES for (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol is OC[C@H]1O[C@H](NC2=N[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol?

The InChIKey is OYLOCLUQGOSJSY-VNJXCGMNSA-N. The full InChI is InChI=1S/C12H20N2O9/c15-1-2-4(16)6(18)9(21)11(22-2)14-12-13-3-5(17)7(19)8(20)10(3)23-12/h2-11,15-21H,1H2,(H,13,14)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+/m1/s1.

What are the key properties of (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol?

(3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol has a molecular weight of 336.30 g/mol, XLogP of -5.40, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol is sourced from PubChem (CID 10314929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).