N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide

C16H24N6O3S2 — CID 154619250

About N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 154619250) has the molecular formula C16H24N6O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 154619250
• Molecular Formula: C16H24N6O3S2
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.14
• IUPAC Name: N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
• SMILES: CSS[C@@H](C)OC1C[C@H](n2cnc3c(/N=C/N(C)C)ncnc32)O[C@@H]1CO
• InChI: InChI=1S/C16H24N6O3S2/c1-10(27-26-4)24-11-5-13(25-12(11)6-23)22-9-19-14-15(20-8-21(2)3)17-7-18-16(14)22/h7-13,23H,5-6H2,1-4H3/b20-8+/t10-,11?,12+,13+/m0/s1
• InChIKey: IJIQJSFVOCQDIZ-JOHBBKGUSA-N
• XLogP: 2.07
• TPSA: 97.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide (CID 154619250) is N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide is CSS[C@@H](C)OC1C[C@H](n2cnc3c(/N=C/N(C)C)ncnc32)O[C@@H]1CO.

What is the InChIKey of N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

The InChIKey is IJIQJSFVOCQDIZ-JOHBBKGUSA-N. The full InChI is InChI=1S/C16H24N6O3S2/c1-10(27-26-4)24-11-5-13(25-12(11)6-23)22-9-19-14-15(20-8-21(2)3)17-7-18-16(14)22/h7-13,23H,5-6H2,1-4H3/b20-8+/t10-,11?,12+,13+/m0/s1.

What are the key properties of N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 412.54 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 154619250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).