(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol

C16H23N5O6 — CID 169447793

About (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol

(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol (PubChem CID 169447793) has the molecular formula C16H23N5O6 and a molecular weight of 386.42 g/mol. Its IUPAC name is (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
• PubChem CID: 169447793
• Molecular Formula: C16H23N5O6
• Molecular Weight: 386.42 g/mol
• Exact Mass: 386.20
• IUPAC Name: (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
• SMILES: [2H]C([2H])([2H])/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C(O)[C@H](O)C1O)C([2H])([2H])O
• InChI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11?,12-,13?,16+/m0/s1/i1D3,4D2
• InChIKey: VYRAJOITMBSQSE-GOEOMAQLSA-N
• XLogP: -1.85
• TPSA: 166.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	386.42
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol?

The IUPAC name of (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol (CID 169447793) is (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol.

What is the SMILES notation for (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol?

The canonical SMILES for (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol is [2H]C([2H])([2H])/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C(O)[C@H](O)C1O)C([2H])([2H])O.

What is the InChIKey of (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol?

The InChIKey is VYRAJOITMBSQSE-GOEOMAQLSA-N. The full InChI is InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11?,12-,13?,16+/m0/s1/i1D3,4D2.

What are the key properties of (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol?

(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol has a molecular weight of 386.42 g/mol, XLogP of -1.85, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol is sourced from PubChem (CID 169447793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).