N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide

C23H29N3O5SSeSi — CID 135062275

IUPACN-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[Se][C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C2OC(=S)OC21
InChIInChI=1S/C23H29N3O5SSeSi/c1-23(2,3)34(4,5)29-13-15-17-18(31-22(32)30-17)20(33-15)26-12-11-16(25-21(26)28)24-19(27)14-9-7-6-8-10-14/h6-12,15,17-18,20H,13H2,1-5H3,(H,24,25,27,28)/t15-,17?,18?,20-/m1/s1
InChIKeySMFNMPILVSSVKL-CNXCKVANSA-N
MW566.61 g/mol
LogP3.59
Rot. Bonds6

About N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 135062275) has the molecular formula C23H29N3O5SSeSi and a molecular weight of 566.61 g/mol. Its IUPAC name is N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID135062275
Molecular FormulaC23H29N3O5SSeSi
Molecular Weight566.61 g/mol
Exact Mass567.08
IUPAC NameN-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[Se][C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C2OC(=S)OC21
InChIInChI=1S/C23H29N3O5SSeSi/c1-23(2,3)34(4,5)29-13-15-17-18(31-22(32)30-17)20(33-15)26-12-11-16(25-21(26)28)24-19(27)14-9-7-6-8-10-14/h6-12,15,17-18,20H,13H2,1-5H3,(H,24,25,27,28)/t15-,17?,18?,20-/m1/s1
InChIKeySMFNMPILVSSVKL-CNXCKVANSA-N
XLogP3.59
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171341738
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
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,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 100937051
[(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate
CID 176801479
[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 131730078
[(2S,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68776279
N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57150552
[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 97487692
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154619293
N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide (CID 135062275) is N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide is CC(C)(C)[Si](C)(C)OC[C@H]1[Se][C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C2OC(=S)OC21.
What is the InChIKey of N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is SMFNMPILVSSVKL-CNXCKVANSA-N. The full InChI is InChI=1S/C23H29N3O5SSeSi/c1-23(2,3)34(4,5)29-13-15-17-18(31-22(32)30-17)20(33-15)26-12-11-16(25-21(26)28)24-19(27)14-9-7-6-8-10-14/h6-12,15,17-18,20H,13H2,1-5H3,(H,24,25,27,28)/t15-,17?,18?,20-/m1/s1.
What are the key properties of N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 566.61 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 135062275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).