1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione

C29H38FN3O5Si — CID 21040862

IUPAC1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1NCCCCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H38FN3O5Si/c1-29(2,3)39(21-12-6-4-7-13-21,22-14-8-5-9-15-22)37-20-23-26(31-17-10-11-19-34)25(30)27(38-23)33-18-16-24(35)32-28(33)36/h4-9,12-16,18,23,25-27,31,34H,10-11,17,19-20H2,1-3H3,(H,32,35,36)/t23-,25+,26-,27-/m1/s1
InChIKeyNIVHVZWSEAHDRB-INVSNAKLSA-N
MW555.72 g/mol
LogP2.08
Rot. Bonds11

About 1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 21040862) has the molecular formula C29H38FN3O5Si and a molecular weight of 555.72 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID21040862
Molecular FormulaC29H38FN3O5Si
Molecular Weight555.72 g/mol
Exact Mass555.26
IUPAC Name1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1NCCCCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H38FN3O5Si/c1-29(2,3)39(21-12-6-4-7-13-21,22-14-8-5-9-15-22)37-20-23-26(31-17-10-11-19-34)25(30)27(38-23)33-18-16-24(35)32-28(33)36/h4-9,12-16,18,23,25-27,31,34H,10-11,17,19-20H2,1-3H3,(H,32,35,36)/t23-,25+,26-,27-/m1/s1
InChIKeyNIVHVZWSEAHDRB-INVSNAKLSA-N
XLogP2.08
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 68699521
S-[[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methyl] ethanethioate
CID 10721488
[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-benzoylcarbamate
CID 134930197
1-[(2R,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174010647
diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
CID 10817500
1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-3-diethoxyphosphorylprop-2-enoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162406848
1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one
CID 11757043
1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 15277628
1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 45140036
1-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163625739
1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione
CID 162409609
[(2R,3R,4R,5S)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 11585039

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione (CID 21040862) is 1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1NCCCCO)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NIVHVZWSEAHDRB-INVSNAKLSA-N. The full InChI is InChI=1S/C29H38FN3O5Si/c1-29(2,3)39(21-12-6-4-7-13-21,22-14-8-5-9-15-22)37-20-23-26(31-17-10-11-19-34)25(30)27(38-23)33-18-16-24(35)32-28(33)36/h4-9,12-16,18,23,25-27,31,34H,10-11,17,19-20H2,1-3H3,(H,32,35,36)/t23-,25+,26-,27-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 555.72 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 21040862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).