N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine

C40H50N5O7PSi — CID 59637401

IUPACN-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](/C=C/P(=O)(OC)OC)C[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H50N5O7PSi/c1-39(2,3)54(8,9)52-34-25-33(23-24-53(46,49-6)50-7)51-38(34)45-27-43-35-36(41-26-42-37(35)45)44-40(28-13-11-10-12-14-28,29-15-19-31(47-4)20-16-29)30-17-21-32(48-5)22-18-30/h10-24,26-27,33-34,38H,25H2,1-9H3,(H,41,42,44)/b24-23+/t33-,34-,38-/m1/s1
InChIKeyXJIWIJSZWFSOKU-XYJJGPOWSA-N
MW771.93 g/mol
LogP8.93
Rot. Bonds14

About N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine

N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine (PubChem CID 59637401) has the molecular formula C40H50N5O7PSi and a molecular weight of 771.93 g/mol. Its IUPAC name is N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine.

Molecular Properties

Compound NameN-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine
PubChem CID59637401
Molecular FormulaC40H50N5O7PSi
Molecular Weight771.93 g/mol
Exact Mass771.32
IUPAC NameN-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](/C=C/P(=O)(OC)OC)C[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H50N5O7PSi/c1-39(2,3)54(8,9)52-34-25-33(23-24-53(46,49-6)50-7)51-38(34)45-27-43-35-36(41-26-42-37(35)45)44-40(28-13-11-10-12-14-28,29-15-19-31(47-4)20-16-29)30-17-21-32(48-5)22-18-30/h10-24,26-27,33-34,38H,25H2,1-9H3,(H,41,42,44)/b24-23+/t33-,34-,38-/m1/s1
InChIKeyXJIWIJSZWFSOKU-XYJJGPOWSA-N
XLogP8.93
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.93
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
9-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-2-fluoro-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 169068367
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate
CID 154698101
(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
CID 21145695
[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 59289254
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
CID 159359412
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol
CID 21145682
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 10930846

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine?
The IUPAC name of N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine (CID 59637401) is N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine.
What is the SMILES notation for N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine?
The canonical SMILES for N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine is COc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](/C=C/P(=O)(OC)OC)C[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine?
The InChIKey is XJIWIJSZWFSOKU-XYJJGPOWSA-N. The full InChI is InChI=1S/C40H50N5O7PSi/c1-39(2,3)54(8,9)52-34-25-33(23-24-53(46,49-6)50-7)51-38(34)45-27-43-35-36(41-26-42-37(35)45)44-40(28-13-11-10-12-14-28,29-15-19-31(47-4)20-16-29)30-17-21-32(48-5)22-18-30/h10-24,26-27,33-34,38H,25H2,1-9H3,(H,41,42,44)/b24-23+/t33-,34-,38-/m1/s1.
What are the key properties of N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine?
N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine has a molecular weight of 771.93 g/mol, XLogP of 8.93, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 59637401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).