(2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid

C34H42N2O7Si — CID 175067753

IUPAC(2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid
SMILESCC[Si](C#C[C@]1(COCc2ccccc2)OC[C@@H]([C@H](C(=O)O)n2cc(C)c(=O)[nH]c2=O)[C@@H]1OCc1ccccc1)(CC)CC
InChIInChI=1S/C34H42N2O7Si/c1-5-44(6-2,7-3)19-18-34(24-41-21-26-14-10-8-11-15-26)30(42-22-27-16-12-9-13-17-27)28(23-43-34)29(32(38)39)36-20-25(4)31(37)35-33(36)40/h8-17,20,28-30H,5-7,21-24H2,1-4H3,(H,38,39)(H,35,37,40)/t28-,29+,30-,34+/m0/s1
InChIKeyLXOFKYOGIOEVTK-CTMYTVLESA-N
MW618.80 g/mol
LogP4.71
Rot. Bonds13

About (2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid

(2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid (PubChem CID 175067753) has the molecular formula C34H42N2O7Si and a molecular weight of 618.80 g/mol. Its IUPAC name is (2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid
PubChem CID175067753
Molecular FormulaC34H42N2O7Si
Molecular Weight618.80 g/mol
Exact Mass618.28
IUPAC Name(2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid
SMILESCC[Si](C#C[C@]1(COCc2ccccc2)OC[C@@H]([C@H](C(=O)O)n2cc(C)c(=O)[nH]c2=O)[C@@H]1OCc1ccccc1)(CC)CC
InChIInChI=1S/C34H42N2O7Si/c1-5-44(6-2,7-3)19-18-34(24-41-21-26-14-10-8-11-15-26)30(42-22-27-16-12-9-13-17-27)28(23-43-34)29(32(38)39)36-20-25(4)31(37)35-33(36)40/h8-17,20,28-30H,5-7,21-24H2,1-4H3,(H,38,39)(H,35,37,40)/t28-,29+,30-,34+/m0/s1
InChIKeyLXOFKYOGIOEVTK-CTMYTVLESA-N
XLogP4.71
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.80
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10676307
1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175677847
(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolane-2,3-diol
CID 174060756
(2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid
CID 175068279
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
methyl (2R,3S,4R,5R)-4-acetamido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate
CID 71530006
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 135235523
2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 56930951
5-methyl-1-[7-phenylmethoxy-1-(phenylmethoxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]pyrimidine-2,4-dione
CID 144905845

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid?
The IUPAC name of (2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid (CID 175067753) is (2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid.
What is the SMILES notation for (2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid?
The canonical SMILES for (2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid is CC[Si](C#C[C@]1(COCc2ccccc2)OC[C@@H]([C@H](C(=O)O)n2cc(C)c(=O)[nH]c2=O)[C@@H]1OCc1ccccc1)(CC)CC.
What is the InChIKey of (2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid?
The InChIKey is LXOFKYOGIOEVTK-CTMYTVLESA-N. The full InChI is InChI=1S/C34H42N2O7Si/c1-5-44(6-2,7-3)19-18-34(24-41-21-26-14-10-8-11-15-26)30(42-22-27-16-12-9-13-17-27)28(23-43-34)29(32(38)39)36-20-25(4)31(37)35-33(36)40/h8-17,20,28-30H,5-7,21-24H2,1-4H3,(H,38,39)(H,35,37,40)/t28-,29+,30-,34+/m0/s1.
What are the key properties of (2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid?
(2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid has a molecular weight of 618.80 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid is sourced from PubChem (CID 175067753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).