2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone

C36H32N6O3 — CID 68918831

IUPAC2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone
SMILESNc1cccc(C(OC(C(=O)c2ccccc2)[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H32N6O3/c37-28-18-10-17-27(21-28)36(25-13-6-2-7-14-25,26-15-8-3-9-16-26)45-33(32(43)24-11-4-1-5-12-24)29-19-20-30(44-29)42-23-41-31-34(38)39-22-40-35(31)42/h1-18,21-23,29-30,33H,19-20,37H2,(H2,38,39,40)/t29-,30+,33?/m0/s1
InChIKeyPLYYHIGYHLRTLP-DPRQTADFSA-N
MW596.69 g/mol
LogP5.93
Rot. Bonds9

About 2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone

2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone (PubChem CID 68918831) has the molecular formula C36H32N6O3 and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone
PubChem CID68918831
Molecular FormulaC36H32N6O3
Molecular Weight596.69 g/mol
Exact Mass596.25
IUPAC Name2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone
SMILESNc1cccc(C(OC(C(=O)c2ccccc2)[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H32N6O3/c37-28-18-10-17-27(21-28)36(25-13-6-2-7-14-25,26-15-8-3-9-16-26)45-33(32(43)24-11-4-1-5-12-24)29-19-20-30(44-29)42-23-41-31-34(38)39-22-40-35(31)42/h1-18,21-23,29-30,33H,19-20,37H2,(H2,38,39,40)/t29-,30+,33?/m0/s1
InChIKeyPLYYHIGYHLRTLP-DPRQTADFSA-N
XLogP5.93
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 118953083
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 21356197
[1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium
CID 18634573
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
CID 22845156
[5-(6-aminopurin-9-yl)oxolan-2-yl]methanetriol
CID 167504350
3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 21307648
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid
CID 155058792
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone (CID 68918831) is 2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone is Nc1cccc(C(OC(C(=O)c2ccccc2)[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone?
The InChIKey is PLYYHIGYHLRTLP-DPRQTADFSA-N. The full InChI is InChI=1S/C36H32N6O3/c37-28-18-10-17-27(21-28)36(25-13-6-2-7-14-25,26-15-8-3-9-16-26)45-33(32(43)24-11-4-1-5-12-24)29-19-20-30(44-29)42-23-41-31-34(38)39-22-40-35(31)42/h1-18,21-23,29-30,33H,19-20,37H2,(H2,38,39,40)/t29-,30+,33?/m0/s1.
What are the key properties of 2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone?
2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone has a molecular weight of 596.69 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone is sourced from PubChem (CID 68918831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).