1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one

C34H40FN3O3SeSi — CID 10675901

IUPAC1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one
SMILESCC(C)Nc1nc(=O)n(C2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2[Se]c2ccccc2)cc1F
InChIInChI=1S/C34H40FN3O3SeSi/c1-24(2)36-31-29(35)22-38(33(39)37-31)32-30(42-26-15-9-6-10-16-26)21-25(41-32)23-40-43(34(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,22,24-25,30,32H,21,23H2,1-5H3,(H,36,37,39)/t25-,30+,32?/m0/s1
InChIKeyNUUXQXNZUIVOMW-YLSFYXKXSA-N
MW664.76 g/mol
LogP4.89
Rot. Bonds10

About 1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one

1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one (PubChem CID 10675901) has the molecular formula C34H40FN3O3SeSi and a molecular weight of 664.76 g/mol. Its IUPAC name is 1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one
PubChem CID10675901
Molecular FormulaC34H40FN3O3SeSi
Molecular Weight664.76 g/mol
Exact Mass665.20
IUPAC Name1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one
SMILESCC(C)Nc1nc(=O)n(C2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2[Se]c2ccccc2)cc1F
InChIInChI=1S/C34H40FN3O3SeSi/c1-24(2)36-31-29(35)22-38(33(39)37-31)32-30(42-26-15-9-6-10-16-26)21-25(41-32)23-40-43(34(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,22,24-25,30,32H,21,23H2,1-5H3,(H,36,37,39)/t25-,30+,32?/m0/s1
InChIKeyNUUXQXNZUIVOMW-YLSFYXKXSA-N
XLogP4.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.76
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one
CID 10839348
[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl] acetate
CID 10792833
N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide
CID 56626942
N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 134929680
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 10077037
4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 150696636
9-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 10839282
[(2S,3aS,5R,6R,6aR)-2-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 11585783
(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylselanyloxolan-3-ol
CID 10896506
ethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-hydroxyacetate
CID 71599981
(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
CID 101223113
(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
CID 90339346

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one?
The IUPAC name of 1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one (CID 10675901) is 1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one?
The canonical SMILES for 1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one is CC(C)Nc1nc(=O)n(C2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2[Se]c2ccccc2)cc1F.
What is the InChIKey of 1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one?
The InChIKey is NUUXQXNZUIVOMW-YLSFYXKXSA-N. The full InChI is InChI=1S/C34H40FN3O3SeSi/c1-24(2)36-31-29(35)22-38(33(39)37-31)32-30(42-26-15-9-6-10-16-26)21-25(41-32)23-40-43(34(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,22,24-25,30,32H,21,23H2,1-5H3,(H,36,37,39)/t25-,30+,32?/m0/s1.
What are the key properties of 1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one?
1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one has a molecular weight of 664.76 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one is sourced from PubChem (CID 10675901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).