N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C32H34N6O5 — CID 135870711

About N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 135870711) has the molecular formula C32H34N6O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 135870711
• Molecular Formula: C32H34N6O5
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.26
• IUPAC Name: N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
• SMILES: COc1ccc(C(OC[C@@H](O)Cn2cnc3c(=O)[nH]c(/N=C/N(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H34N6O5/c1-37(2)20-34-31-35-29-28(30(40)36-31)33-21-38(29)18-25(39)19-43-32(22-8-6-5-7-9-22,23-10-14-26(41-3)15-11-23)24-12-16-27(42-4)17-13-24/h5-17,20-21,25,39H,18-19H2,1-4H3,(H,35,36,40)/b34-20+/t25-/m0/s1
• InChIKey: YEFYMGCKAYHKRG-APNLOGHKSA-N
• XLogP: 3.73
• TPSA: 127.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 135870711) is N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is COc1ccc(C(OC[C@@H](O)Cn2cnc3c(=O)[nH]c(/N=C/N(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is YEFYMGCKAYHKRG-APNLOGHKSA-N. The full InChI is InChI=1S/C32H34N6O5/c1-37(2)20-34-31-35-29-28(30(40)36-31)33-21-38(29)18-25(39)19-43-32(22-8-6-5-7-9-22,23-10-14-26(41-3)15-11-23)24-12-16-27(42-4)17-13-24/h5-17,20-21,25,39H,18-19H2,1-4H3,(H,35,36,40)/b34-20+/t25-/m0/s1.

What are the key properties of N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 582.66 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 135870711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).