prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate

C33H40ClN4O7PSi — CID 10794817

IUPACprop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
SMILESC=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(Cl)OCCC#N)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1C
InChIInChI=1S/C33H40ClN4O7PSi/c1-6-19-41-32(40)37-30-24(2)22-38(31(39)36-30)29-21-27(45-46(34)42-20-13-18-35)28(44-29)23-43-47(33(3,4)5,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h6-12,14-17,22,27-29H,1,13,19-21,23H2,2-5H3,(H,36,37,39,40)/t27-,28+,29+,46?/m0/s1
InChIKeyAITJIDDRSGMOEU-CISIXPNGSA-N
MW699.22 g/mol
LogP5.93
Rot. Bonds14

About prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate

prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate (PubChem CID 10794817) has the molecular formula C33H40ClN4O7PSi and a molecular weight of 699.22 g/mol. Its IUPAC name is prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
PubChem CID10794817
Molecular FormulaC33H40ClN4O7PSi
Molecular Weight699.22 g/mol
Exact Mass698.21
IUPAC Nameprop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
SMILESC=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(Cl)OCCC#N)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1C
InChIInChI=1S/C33H40ClN4O7PSi/c1-6-19-41-32(40)37-30-24(2)22-38(31(39)36-30)29-21-27(45-46(34)42-20-13-18-35)28(44-29)23-43-47(33(3,4)5,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h6-12,14-17,22,27-29H,1,13,19-21,23H2,2-5H3,(H,36,37,39,40)/t27-,28+,29+,46?/m0/s1
InChIKeyAITJIDDRSGMOEU-CISIXPNGSA-N
XLogP5.93
TPSA133.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.22
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 11803906
prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 11802924
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 10077037
N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 91386603
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 101171819
6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 178186090
prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 10842427
3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366902
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366523
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate
CID 69460449
S-[2-bromo-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl] ethanethioate
CID 176850640
N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154619293

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate (CID 10794817) is prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate is C=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(Cl)OCCC#N)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1C.
What is the InChIKey of prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is AITJIDDRSGMOEU-CISIXPNGSA-N. The full InChI is InChI=1S/C33H40ClN4O7PSi/c1-6-19-41-32(40)37-30-24(2)22-38(31(39)36-30)29-21-27(45-46(34)42-20-13-18-35)28(44-29)23-43-47(33(3,4)5,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h6-12,14-17,22,27-29H,1,13,19-21,23H2,2-5H3,(H,36,37,39,40)/t27-,28+,29+,46?/m0/s1.
What are the key properties of prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 699.22 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 10794817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).