[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate

C21H33N3O7Si — CID 101171819

IUPAC[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
SMILESC=CCOC(=O)Nc1ccn([C@H]2C[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n1
InChIInChI=1S/C21H33N3O7Si/c1-8-11-28-20(27)23-17-9-10-24(19(26)22-17)18-12-15(30-14(2)25)16(31-18)13-29-32(6,7)21(3,4)5/h8-10,15-16,18H,1,11-13H2,2-7H3,(H,22,23,26,27)/t15-,16+,18+/m0/s1
InChIKeyYZQQDCYWYRIDLY-LZLYRXPVSA-N
MW467.60 g/mol
LogP3.22
Rot. Bonds8

About [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate

[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate (PubChem CID 101171819) has the molecular formula C21H33N3O7Si and a molecular weight of 467.60 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
PubChem CID101171819
Molecular FormulaC21H33N3O7Si
Molecular Weight467.60 g/mol
Exact Mass467.21
IUPAC Name[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
SMILESC=CCOC(=O)Nc1ccn([C@H]2C[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n1
InChIInChI=1S/C21H33N3O7Si/c1-8-11-28-20(27)23-17-9-10-24(19(26)22-17)18-12-15(30-14(2)25)16(31-18)13-29-32(6,7)21(3,4)5/h8-10,15-16,18H,1,11-13H2,2-7H3,(H,22,23,26,27)/t15-,16+,18+/m0/s1
InChIKeyYZQQDCYWYRIDLY-LZLYRXPVSA-N
XLogP3.22
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
N-[1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140837477
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 14775400
4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 58060003
2-methoxyethyl N-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;hydrofluoride
CID 159836944
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 15946181
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate
CID 134930196
[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 3569985
2-trimethylsilylethyl N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102072040

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate?
The IUPAC name of [(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) is [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate is C=CCOC(=O)Nc1ccn([C@H]2C[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate?
The InChIKey is YZQQDCYWYRIDLY-LZLYRXPVSA-N. The full InChI is InChI=1S/C21H33N3O7Si/c1-8-11-28-20(27)23-17-9-10-24(19(26)22-17)18-12-15(30-14(2)25)16(31-18)13-29-32(6,7)21(3,4)5/h8-10,15-16,18H,1,11-13H2,2-7H3,(H,22,23,26,27)/t15-,16+,18+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate?
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate has a molecular weight of 467.60 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 101171819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).