1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one

C57H62N6O6Si — CID 59335608

IUPAC1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILESCOc1ccc(C(CO[C@H]2[C@H](C)[C@H](n3ccc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc3=O)O[C@@]2(CO[Si](C)(C)C(C)(C)C)N=[N+]=[N-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H62N6O6Si/c1-41-51(67-39-55(42-21-13-9-14-22-42,43-23-15-10-16-24-43)44-29-33-48(65-5)34-30-44)56(61-62-58,40-68-70(7,8)54(2,3)4)69-52(41)63-38-37-50(59-53(63)64)60-57(45-25-17-11-18-26-45,46-27-19-12-20-28-46)47-31-35-49(66-6)36-32-47/h9-38,41,51-52H,39-40H2,1-8H3,(H,59,60,64)/t41-,51-,52+,56+/m0/s1
InChIKeyUAJCOPAPYIWLHE-JFUDZGRQSA-N
MW955.25 g/mol
LogP12.28
Rot. Bonds18

About 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one

1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one (PubChem CID 59335608) has the molecular formula C57H62N6O6Si and a molecular weight of 955.25 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
PubChem CID59335608
Molecular FormulaC57H62N6O6Si
Molecular Weight955.25 g/mol
Exact Mass954.45
IUPAC Name1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILESCOc1ccc(C(CO[C@H]2[C@H](C)[C@H](n3ccc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc3=O)O[C@@]2(CO[Si](C)(C)C(C)(C)C)N=[N+]=[N-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H62N6O6Si/c1-41-51(67-39-55(42-21-13-9-14-22-42,43-23-15-10-16-24-43)44-29-33-48(65-5)34-30-44)56(61-62-58,40-68-70(7,8)54(2,3)4)69-52(41)63-38-37-50(59-53(63)64)60-57(45-25-17-11-18-26-45,46-27-19-12-20-28-46)47-31-35-49(66-6)36-32-47/h9-38,41,51-52H,39-40H2,1-8H3,(H,59,60,64)/t41-,51-,52+,56+/m0/s1
InChIKeyUAJCOPAPYIWLHE-JFUDZGRQSA-N
XLogP12.28
TPSA141.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.25
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one with MolForge

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Related Compounds

4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 10582117
[(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite
CID 134359679
1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 175677943
4-amino-1-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;1-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-methyloxolan-2-yl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethyl]pyrimidin-2-one;[(2R,3S,4S,5R)-2-azido-5-[4-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-oxopyrimidin-1-yl]-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159454027
N-[1-[5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]propanamide
CID 22593593
1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 140610582
1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde
CID 159451702
(2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde
CID 87159478
4-amino-1-[(2R,3R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59989916
4-amino-1-[(3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013899
9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136932597
1-[(4R,5R)-3,3-difluoro-5-[(1R)-1-hydroxyethyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 59503986

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The IUPAC name of 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one (CID 59335608) is 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one is COc1ccc(C(CO[C@H]2[C@H](C)[C@H](n3ccc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc3=O)O[C@@]2(CO[Si](C)(C)C(C)(C)C)N=[N+]=[N-])(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The InChIKey is UAJCOPAPYIWLHE-JFUDZGRQSA-N. The full InChI is InChI=1S/C57H62N6O6Si/c1-41-51(67-39-55(42-21-13-9-14-22-42,43-23-15-10-16-24-43)44-29-33-48(65-5)34-30-44)56(61-62-58,40-68-70(7,8)54(2,3)4)69-52(41)63-38-37-50(59-53(63)64)60-57(45-25-17-11-18-26-45,46-27-19-12-20-28-46)47-31-35-49(66-6)36-32-47/h9-38,41,51-52H,39-40H2,1-8H3,(H,59,60,64)/t41-,51-,52+,56+/m0/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one has a molecular weight of 955.25 g/mol, XLogP of 12.28, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one is sourced from PubChem (CID 59335608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).