N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide

C32H40N6O3S2Si — CID 174104356

About N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 174104356) has the molecular formula C32H40N6O3S2Si and a molecular weight of 648.93 g/mol. Its IUPAC name is N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 174104356
• Molecular Formula: C32H40N6O3S2Si
• Molecular Weight: 648.93 g/mol
• Exact Mass: 648.24
• IUPAC Name: N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
• SMILES: CSS[C@H](C)OC1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N=CN(C)C)ncnc32)C1
• InChI: InChI=1S/C32H40N6O3S2Si/c1-23(43-42-7)40-26-18-28(38-22-35-29-30(36-21-37(5)6)33-20-34-31(29)38)41-27(26)19-39-44(32(2,3)4,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,20-23,28H,18-19H2,1-7H3/t23-,28-/m1/s1
• InChIKey: MUMHJJDAQLHNMO-QDPGVEIFSA-N
• XLogP: 6.13
• TPSA: 86.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.93
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide (CID 174104356) is N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide is CSS[C@H](C)OC1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N=CN(C)C)ncnc32)C1.

What is the InChIKey of N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

The InChIKey is MUMHJJDAQLHNMO-QDPGVEIFSA-N. The full InChI is InChI=1S/C32H40N6O3S2Si/c1-23(43-42-7)40-26-18-28(38-22-35-29-30(36-21-37(5)6)33-20-34-31(29)38)41-27(26)19-39-44(32(2,3)4,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,20-23,28H,18-19H2,1-7H3/t23-,28-/m1/s1.

What are the key properties of N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 648.93 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 174104356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).