(3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol

C12H22O11 — CID 139025265

About (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol (PubChem CID 139025265) has the molecular formula C12H22O11 and a molecular weight of 348.33 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol
• PubChem CID: 139025265
• Molecular Formula: C12H22O11
• Molecular Weight: 348.33 g/mol
• Exact Mass: 348.15
• IUPAC Name: (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol
• SMILES: [2H]C([2H])(O)[C@H]1O[C@](OC2O[C@H](C([2H])([2H])O)[C@@H](O)[C@H](O)[C@H]2O)(C([2H])([2H])O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11?,12+/m1/s1/i1D2,2D2,3D2
• InChIKey: CZMRCDWAGMRECN-BTIXZMMFSA-N
• XLogP: -5.40
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	348.33
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol?

The IUPAC name of (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol (CID 139025265) is (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol.

What is the SMILES notation for (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol?

The canonical SMILES for (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol is [2H]C([2H])(O)[C@H]1O[C@](OC2O[C@H](C([2H])([2H])O)[C@@H](O)[C@H](O)[C@H]2O)(C([2H])([2H])O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol?

The InChIKey is CZMRCDWAGMRECN-BTIXZMMFSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11?,12+/m1/s1/i1D2,2D2,3D2.

What are the key properties of (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol?

(3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol has a molecular weight of 348.33 g/mol, XLogP of -5.40, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 139025265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).