[(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C29H50N4O11Si — CID 66831643

IUPAC[(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)Nc1ccn([C@]2(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@]2(C)O)c(=O)n1
InChIInChI=1S/C29H50N4O11Si/c1-13-40-24(36)31-19-14-15-33(23(35)30-19)29(39)28(10,38)21(18(43-29)16-41-45(11,12)27(7,8)9)42-22(34)20(17(2)3)32-25(37)44-26(4,5)6/h14-15,17-18,20-21,38-39H,13,16H2,1-12H3,(H,32,37)(H,30,31,35,36)/t18-,20+,21-,28-,29-/m1/s1
InChIKeySVYVXOUCQIHVSX-BVQCKJDVSA-N
MW658.82 g/mol
LogP3.05
Rot. Bonds10

About [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 66831643) has the molecular formula C29H50N4O11Si and a molecular weight of 658.82 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID66831643
Molecular FormulaC29H50N4O11Si
Molecular Weight658.82 g/mol
Exact Mass658.32
IUPAC Name[(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)Nc1ccn([C@]2(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@]2(C)O)c(=O)n1
InChIInChI=1S/C29H50N4O11Si/c1-13-40-24(36)31-19-14-15-33(23(35)30-19)29(39)28(10,38)21(18(43-29)16-41-45(11,12)27(7,8)9)42-22(34)20(17(2)3)32-25(37)44-26(4,5)6/h14-15,17-18,20-21,38-39H,13,16H2,1-12H3,(H,32,37)(H,30,31,35,36)/t18-,20+,21-,28-,29-/m1/s1
InChIKeySVYVXOUCQIHVSX-BVQCKJDVSA-N
XLogP3.05
TPSA196.77 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.82
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 66831643) is [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)Nc1ccn([C@]2(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@]2(C)O)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is SVYVXOUCQIHVSX-BVQCKJDVSA-N. The full InChI is InChI=1S/C29H50N4O11Si/c1-13-40-24(36)31-19-14-15-33(23(35)30-19)29(39)28(10,38)21(18(43-29)16-41-45(11,12)27(7,8)9)42-22(34)20(17(2)3)32-25(37)44-26(4,5)6/h14-15,17-18,20-21,38-39H,13,16H2,1-12H3,(H,32,37)(H,30,31,35,36)/t18-,20+,21-,28-,29-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 658.82 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 66831643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).