[6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone

C20H25N5O6 — CID 175775733

About [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone

[6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone (PubChem CID 175775733) has the molecular formula C20H25N5O6 and a molecular weight of 432.46 g/mol. Its IUPAC name is [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
• PubChem CID: 175775733
• Molecular Formula: C20H25N5O6
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.19
• IUPAC Name: [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
• SMILES: [2H][C@@]1(O)[C@@H](CO)O[C@@H](N2CN=C3C2=NC=NC3(N)C(=O)c2ccccc2)[C@@H]1OCCOC
• InChI: InChI=1S/C20H25N5O6/c1-29-7-8-30-15-14(27)13(9-26)31-19(15)25-11-23-16-18(25)22-10-24-20(16,21)17(28)12-5-3-2-4-6-12/h2-6,10,13-15,19,26-27H,7-9,11,21H2,1H3/t13-,14-,15-,19-,20?/m1/s1/i14D
• InChIKey: ODKJAYNHOZHFEF-NEGNRTLYSA-N
• XLogP: -1.21
• TPSA: 151.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?

The IUPAC name of [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone (CID 175775733) is [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone.

What is the SMILES notation for [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?

The canonical SMILES for [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone is [2H][C@@]1(O)[C@@H](CO)O[C@@H](N2CN=C3C2=NC=NC3(N)C(=O)c2ccccc2)[C@@H]1OCCOC.

What is the InChIKey of [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?

The InChIKey is ODKJAYNHOZHFEF-NEGNRTLYSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-29-7-8-30-15-14(27)13(9-26)31-19(15)25-11-23-16-18(25)22-10-24-20(16,21)17(28)12-5-3-2-4-6-12/h2-6,10,13-15,19,26-27H,7-9,11,21H2,1H3/t13-,14-,15-,19-,20?/m1/s1/i14D.

What are the key properties of [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?

[6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone has a molecular weight of 432.46 g/mol, XLogP of -1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone is sourced from PubChem (CID 175775733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).