[(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

C42H42FN3O7Si — CID 11585783

IUPAC[(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
SMILESCC(=O)O[C@H]1[C@H]2O[C@H](n3cc(F)c(NC(=O)c4ccccc4)nc3=O)C[C@@]2(c2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H42FN3O7Si/c1-28(47)51-36-34(27-50-54(41(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32)53-42(30-19-11-6-12-20-30)25-35(52-37(36)42)46-26-33(43)38(45-40(46)49)44-39(48)29-17-9-5-10-18-29/h5-24,26,34-37H,25,27H2,1-4H3,(H,44,45,48,49)/t34-,35+,36-,37-,42+/m1/s1
InChIKeyLBEWLPQEIKSPEC-RVFBMBEJSA-N
MW747.90 g/mol
LogP5.72
Rot. Bonds10

About [(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

[(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 (PubChem CID 11585783) has the molecular formula C42H42FN3O7Si and a molecular weight of 747.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11585783
Molecular FormulaC42H42FN3O7Si
Molecular Weight747.90 g/mol
Exact Mass747.28
IUPAC Name[(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
SMILESCC(=O)O[C@H]1[C@H]2O[C@H](n3cc(F)c(NC(=O)c4ccccc4)nc3=O)C[C@@]2(c2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H42FN3O7Si/c1-28(47)51-36-34(27-50-54(41(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32)53-42(30-19-11-6-12-20-30)25-35(52-37(36)42)46-26-33(43)38(45-40(46)49)44-39(48)29-17-9-5-10-18-29/h5-24,26,34-37H,25,27H2,1-4H3,(H,44,45,48,49)/t34-,35+,36-,37-,42+/m1/s1
InChIKeyLBEWLPQEIKSPEC-RVFBMBEJSA-N
XLogP5.72
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.90
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 11520675
[(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 101263194
[(2S,3aS,5R,6R,6aR)-3a-(2-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 11664841
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 10077037
[(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate
CID 11679082
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-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide
CID 11593274
N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154619293
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
[(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
N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide
CID 88873104
[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-benzoylcarbamate
CID 134930197

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1[C@H]2O[C@H](n3cc(F)c(NC(=O)c4ccccc4)nc3=O)C[C@@]2(c2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is LBEWLPQEIKSPEC-RVFBMBEJSA-N. The full InChI is InChI=1S/C42H42FN3O7Si/c1-28(47)51-36-34(27-50-54(41(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32)53-42(30-19-11-6-12-20-30)25-35(52-37(36)42)46-26-33(43)38(45-40(46)49)44-39(48)29-17-9-5-10-18-29/h5-24,26,34-37H,25,27H2,1-4H3,(H,44,45,48,49)/t34-,35+,36-,37-,42+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 747.90 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11585783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).