[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate

C39H55N5O8Si — CID 69111286

IUPAC[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate
SMILESCCCCOC(=O)NC(C(=O)OC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(n2ccc(/N=C/N(C)C)nc2=O)C1(C)O)C(C)C
InChIInChI=1S/C39H55N5O8Si/c1-10-11-24-49-37(47)42-32(27(2)3)34(45)52-33-30(51-35(39(33,7)48)44-23-22-31(41-36(44)46)40-26-43(8)9)25-50-53(38(4,5)6,28-18-14-12-15-19-28)29-20-16-13-17-21-29/h12-23,26-27,30,32-33,35,48H,10-11,24-25H2,1-9H3,(H,42,47)/b40-26+
InChIKeyGSDTXCMUOWYPFO-IHELAITMSA-N
MW749.98 g/mol
LogP4.15
Rot. Bonds15

About [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate

[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate (PubChem CID 69111286) has the molecular formula C39H55N5O8Si and a molecular weight of 749.98 g/mol. Its IUPAC name is [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate
PubChem CID69111286
Molecular FormulaC39H55N5O8Si
Molecular Weight749.98 g/mol
Exact Mass749.38
IUPAC Name[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate
SMILESCCCCOC(=O)NC(C(=O)OC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(n2ccc(/N=C/N(C)C)nc2=O)C1(C)O)C(C)C
InChIInChI=1S/C39H55N5O8Si/c1-10-11-24-49-37(47)42-32(27(2)3)34(45)52-33-30(51-35(39(33,7)48)44-23-22-31(41-36(44)46)40-26-43(8)9)25-50-53(38(4,5)6,28-18-14-12-15-19-28)29-20-16-13-17-21-29/h12-23,26-27,30,32-33,35,48H,10-11,24-25H2,1-9H3,(H,42,47)/b40-26+
InChIKeyGSDTXCMUOWYPFO-IHELAITMSA-N
XLogP4.15
TPSA153.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.98
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11974038
[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 59035796
[(2R,3R,5R)-4,4-difluoro-3-(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156902941
[(2R,3R,5R)-4,4-difluoro-3-(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156902928
N'-[1-[(4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 71212016
N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 71212055
[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 154810093
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;hydrochloride
CID 16747661
[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 59835259
[(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 166756893
[(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 138613691
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate
CID 87694566

Frequently Asked Questions

What is the IUPAC name of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate?
The IUPAC name of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate (CID 69111286) is [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate is CCCCOC(=O)NC(C(=O)OC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(n2ccc(/N=C/N(C)C)nc2=O)C1(C)O)C(C)C.
What is the InChIKey of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate?
The InChIKey is GSDTXCMUOWYPFO-IHELAITMSA-N. The full InChI is InChI=1S/C39H55N5O8Si/c1-10-11-24-49-37(47)42-32(27(2)3)34(45)52-33-30(51-35(39(33,7)48)44-23-22-31(41-36(44)46)40-26-43(8)9)25-50-53(38(4,5)6,28-18-14-12-15-19-28)29-20-16-13-17-21-29/h12-23,26-27,30,32-33,35,48H,10-11,24-25H2,1-9H3,(H,42,47)/b40-26+.
What are the key properties of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate?
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate has a molecular weight of 749.98 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 2-(butoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 69111286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).