(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide

C35H57N3O11Si2 — CID 57337514

IUPAC(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide
SMILESCOc1ccc(OC[C@H]([C@@H](O)CO)N(C)C(=O)[C@H]2O[C@@H]2[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C35H57N3O11Si2/c1-34(2,3)50(9,10)48-28-26(47-32(38-18-17-25(41)36-33(38)43)30(28)49-51(11,12)35(4,5)6)27-29(46-27)31(42)37(7)23(24(40)19-39)20-45-22-15-13-21(44-8)14-16-22/h13-18,23-24,26-30,32,39-40H,19-20H2,1-12H3,(H,36,41,43)/t23-,24+,26-,27-,28-,29+,30-,32-/m1/s1
InChIKeyGXVNRCJWHDHIDK-LRUYYFMVSA-N
MW752.02 g/mol
LogP3.25
Rot. Bonds14

About (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide

(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide (PubChem CID 57337514) has the molecular formula C35H57N3O11Si2 and a molecular weight of 752.02 g/mol. Its IUPAC name is (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide
PubChem CID57337514
Molecular FormulaC35H57N3O11Si2
Molecular Weight752.02 g/mol
Exact Mass751.35
IUPAC Name(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide
SMILESCOc1ccc(OC[C@H]([C@@H](O)CO)N(C)C(=O)[C@H]2O[C@@H]2[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C35H57N3O11Si2/c1-34(2,3)50(9,10)48-28-26(47-32(38-18-17-25(41)36-33(38)43)30(28)49-51(11,12)35(4,5)6)27-29(46-27)31(42)37(7)23(24(40)19-39)20-45-22-15-13-21(44-8)14-16-22/h13-18,23-24,26-30,32,39-40H,19-20H2,1-12H3,(H,36,41,43)/t23-,24+,26-,27-,28-,29+,30-,32-/m1/s1
InChIKeyGXVNRCJWHDHIDK-LRUYYFMVSA-N
XLogP3.25
TPSA174.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.02
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxolan-2-yl]pyrimidine-2,4-dione
CID 57337248
(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide
CID 57337334
1-[(2R,3R,4R,5R)-5-(aminomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 10719208
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500
1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10995850
[(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate
CID 57337613
2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]acetic acid
CID 10525035
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 157163438
1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10952693
2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 10794847
1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 155936915

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide (CID 57337514) is (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide is COc1ccc(OC[C@H]([C@@H](O)CO)N(C)C(=O)[C@H]2O[C@@H]2[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide?
The InChIKey is GXVNRCJWHDHIDK-LRUYYFMVSA-N. The full InChI is InChI=1S/C35H57N3O11Si2/c1-34(2,3)50(9,10)48-28-26(47-32(38-18-17-25(41)36-33(38)43)30(28)49-51(11,12)35(4,5)6)27-29(46-27)31(42)37(7)23(24(40)19-39)20-45-22-15-13-21(44-8)14-16-22/h13-18,23-24,26-30,32,39-40H,19-20H2,1-12H3,(H,36,41,43)/t23-,24+,26-,27-,28-,29+,30-,32-/m1/s1.
What are the key properties of (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide?
(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide has a molecular weight of 752.02 g/mol, XLogP of 3.25, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-[(2R,3R)-3,4-dihydroxy-1-(4-methoxyphenoxy)butan-2-yl]-N-methyloxirane-2-carboxamide is sourced from PubChem (CID 57337514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).