[4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium

C49H47N6O5Y- — CID 140571935

IUPAC[4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium
SMILES[CH2-]C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2cnc3c(OCc4ccc(OC(=O)C(C)(C)C)cc4)nc(NC(=O)Cc4ccccc4)nc32)O1.[Y]
InChIInChI=1S/C49H47N6O5.Y/c1-34-30-54(49(37-19-11-6-12-20-37,38-21-13-7-14-22-38)39-23-15-8-16-24-39)31-42(59-34)55-33-50-43-44(55)52-47(51-41(56)29-35-17-9-5-10-18-35)53-45(43)58-32-36-25-27-40(28-26-36)60-46(57)48(2,3)4;/h5-28,33-34,42H,1,29-32H2,2-4H3,(H,51,52,53,56);/q-1;
InChIKeyZSDJOKPKODISPZ-UHFFFAOYSA-N
MW888.86 g/mol
LogP8.56
Rot. Bonds12

About [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium

[4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium (PubChem CID 140571935) has the molecular formula C49H47N6O5Y- and a molecular weight of 888.86 g/mol. Its IUPAC name is [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium.

Molecular Properties

Compound Name[4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium
PubChem CID140571935
Molecular FormulaC49H47N6O5Y-
Molecular Weight888.86 g/mol
Exact Mass888.27
IUPAC Name[4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium
SMILES[CH2-]C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2cnc3c(OCc4ccc(OC(=O)C(C)(C)C)cc4)nc(NC(=O)Cc4ccccc4)nc32)O1.[Y]
InChIInChI=1S/C49H47N6O5.Y/c1-34-30-54(49(37-19-11-6-12-20-37,38-21-13-7-14-22-38)39-23-15-8-16-24-39)31-42(59-34)55-33-50-43-44(55)52-47(51-41(56)29-35-17-9-5-10-18-35)53-45(43)58-32-36-25-27-40(28-26-36)60-46(57)48(2,3)4;/h5-28,33-34,42H,1,29-32H2,2-4H3,(H,51,52,53,56);/q-1;
InChIKeyZSDJOKPKODISPZ-UHFFFAOYSA-N
XLogP8.56
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.86
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium with MolForge

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-(6-phenylmethoxypurin-9-yl)acetyl]amino]propanoate
CID 44246645
Adenosine, 2',3'-dideoxy-N-((4-methoxyphenyl)diphenylmethyl)-5'-O-((4-methoxyphenyl)diphenylmethyl)-2'-(1-piperidinyl)-
CID 451818
methyl (2S)-3-phenyl-2-[[2-(6-phenylmethoxypurin-9-yl)acetyl]amino]propanoate
CID 44246646
Adenosine, 2',3'-dideoxy-N-((4-methoxyphenyl)diphenylmethyl)-5'-O-((4-methoxyphenyl)diphenylmethyl)-2'-(4-morpholinyl)-
CID 451478
(2R,3S,5S)-5-[2-[[(4-Methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-3-(phenylmethoxy)-2-[(phenylmethoxy)methyl]cyclopentanone
CID 49765429
benzyl ((2R,3R,4R,5R)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(2-((bis(4-methoxyphenyl)(phenyl)methyl)amino)-6-methoxy-9H-purin-9-yl)-4-fluoro-4-methyltetrahydrofuran-3-yl) carbonate
CID 86658527
[(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate
CID 87401803
[4-[[9-[6-(Hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
CID 89032963
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate
CID 89400325
[(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90247881
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90247885
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate
CID 90247974

Frequently Asked Questions

What is the IUPAC name of [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium?
The IUPAC name of [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium (CID 140571935) is [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium.
What is the SMILES notation for [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium?
The canonical SMILES for [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium is [CH2-]C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2cnc3c(OCc4ccc(OC(=O)C(C)(C)C)cc4)nc(NC(=O)Cc4ccccc4)nc32)O1.[Y].
What is the InChIKey of [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium?
The InChIKey is ZSDJOKPKODISPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47N6O5.Y/c1-34-30-54(49(37-19-11-6-12-20-37,38-21-13-7-14-22-38)39-23-15-8-16-24-39)31-42(59-34)55-33-50-43-44(55)52-47(51-41(56)29-35-17-9-5-10-18-35)53-45(43)58-32-36-25-27-40(28-26-36)60-46(57)48(2,3)4;/h5-28,33-34,42H,1,29-32H2,2-4H3,(H,51,52,53,56);/q-1;.
What are the key properties of [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium?
[4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium has a molecular weight of 888.86 g/mol, XLogP of 8.56, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-(6-methanidyl-4-tritylmorpholin-2-yl)-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;yttrium is sourced from PubChem (CID 140571935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).