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

C31H49N3O6Si2 — CID 59336560

IUPAC5-[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
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(C#CCONCc3ccccc3)c(=O)[nH]c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H49N3O6Si2/c1-30(2,3)41(7,8)38-22-26-25(40-42(9,10)31(4,5)6)19-27(39-26)34-21-24(28(35)33-29(34)36)17-14-18-37-32-20-23-15-12-11-13-16-23/h11-13,15-16,21,25-27,32H,18-20,22H2,1-10H3,(H,33,35,36)/t25-,26-,27-/m1/s1
InChIKeyYIYHEDHLWPMBKT-ZONZVBGPSA-N
MW615.92 g/mol
LogP5.31
Rot. Bonds10

About 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

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 (PubChem CID 59336560) has the molecular formula C31H49N3O6Si2 and a molecular weight of 615.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID59336560
Molecular FormulaC31H49N3O6Si2
Molecular Weight615.92 g/mol
Exact Mass615.32
IUPAC Name5-[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
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(C#CCONCc3ccccc3)c(=O)[nH]c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H49N3O6Si2/c1-30(2,3)41(7,8)38-22-26-25(40-42(9,10)31(4,5)6)19-27(39-26)34-21-24(28(35)33-29(34)36)17-14-18-37-32-20-23-15-12-11-13-16-23/h11-13,15-16,21,25-27,32H,18-20,22H2,1-10H3,(H,33,35,36)/t25-,26-,27-/m1/s1
InChIKeyYIYHEDHLWPMBKT-ZONZVBGPSA-N
XLogP5.31
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.92
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 102403764
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(phenylmethoxyamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15476584
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(2-methyl-1-phenylpropoxy)methyl]pyrimidine-2,4-dione
CID 67265881
5-(azidomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 134837835
1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67654342
CID 101264549
CID 101264549
1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 140914218
1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010322
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-deuteriopyrimidine-2,4-dione
CID 14311092
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[(2-tert-butylphenyl)methoxymethyl]pyrimidine-2,4-dione
CID 59189535
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
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione
CID 59189532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(C#CCONCc3ccccc3)c(=O)[nH]c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is YIYHEDHLWPMBKT-ZONZVBGPSA-N. The full InChI is InChI=1S/C31H49N3O6Si2/c1-30(2,3)41(7,8)38-22-26-25(40-42(9,10)31(4,5)6)19-27(39-26)34-21-24(28(35)33-29(34)36)17-14-18-37-32-20-23-15-12-11-13-16-23/h11-13,15-16,21,25-27,32H,18-20,22H2,1-10H3,(H,33,35,36)/t25-,26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 615.92 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59336560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).