2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate

C37H46N2O9SSi — CID 157098373

IUPAC2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate
SMILESCCC#Cc1cn([C@H]2CC(OC(COC(C)=O)SCCOC(C)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C37H46N2O9SSi/c1-7-8-15-28-23-39(36(43)38-35(28)42)33-22-31(48-34(25-45-27(3)41)49-21-20-44-26(2)40)32(47-33)24-46-50(37(4,5)6,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,23,31-34H,7,20-22,24-25H2,1-6H3,(H,38,42,43)/t31?,32-,33-,34?/m1/s1
InChIKeyMWTPHZWLMMOBGV-LDACPSTQSA-N
MW722.93 g/mol
LogP3.73
Rot. Bonds14

About 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate

2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate (PubChem CID 157098373) has the molecular formula C37H46N2O9SSi and a molecular weight of 722.93 g/mol. Its IUPAC name is 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate
PubChem CID157098373
Molecular FormulaC37H46N2O9SSi
Molecular Weight722.93 g/mol
Exact Mass722.27
IUPAC Name2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate
SMILESCCC#Cc1cn([C@H]2CC(OC(COC(C)=O)SCCOC(C)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C37H46N2O9SSi/c1-7-8-15-28-23-39(36(43)38-35(28)42)33-22-31(48-34(25-45-27(3)41)49-21-20-44-26(2)40)32(47-33)24-46-50(37(4,5)6,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,23,31-34H,7,20-22,24-25H2,1-6H3,(H,38,42,43)/t31?,32-,33-,34?/m1/s1
InChIKeyMWTPHZWLMMOBGV-LDACPSTQSA-N
XLogP3.73
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate with MolForge

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Related Compounds

N-[3-[1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 155631232
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
tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate
CID 163598230
N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,2-dimethylpropylsulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;N-[3-[1-[(2R,5R)-4-(2,2-dimethylpropylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 160764413
5-(3-aminoprop-1-ynyl)-1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]pyrimidine-2,4-dione;tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl 2-[2-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyldisulfanyl]acetate;tert-butyl 2-[2-[3-[1-[(2R,5R)-5-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyldisulfanyl]acetate
CID 163653375
[(2R,3S,5S)-2-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 10745753
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 154619354
[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 154722100
5-[3-(benzylamino)oxyprop-1-ynyl]-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59336560
2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 157461163
1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;deuterioethane
CID 158715175

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate?
The IUPAC name of 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate (CID 157098373) is 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate.
What is the SMILES notation for 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate?
The canonical SMILES for 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate is CCC#Cc1cn([C@H]2CC(OC(COC(C)=O)SCCOC(C)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate?
The InChIKey is MWTPHZWLMMOBGV-LDACPSTQSA-N. The full InChI is InChI=1S/C37H46N2O9SSi/c1-7-8-15-28-23-39(36(43)38-35(28)42)33-22-31(48-34(25-45-27(3)41)49-21-20-44-26(2)40)32(47-33)24-46-50(37(4,5)6,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,23,31-34H,7,20-22,24-25H2,1-6H3,(H,38,42,43)/t31?,32-,33-,34?/m1/s1.
What are the key properties of 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate?
2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate has a molecular weight of 722.93 g/mol, XLogP of 3.73, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate is sourced from PubChem (CID 157098373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).