1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde

C71H86N6O10Si2 — CID 159451702

IUPAC1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde
SMILESCOc1ccc(C(Nc2ccn([C@@H]3O[C@H](C(C)O)C[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2ccn([C@@H]3O[C@H](C=O)C[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H45N3O5Si.C35H41N3O5Si/c1-25(40)30-24-31(44-45(6,7)35(2,3)4)33(43-30)39-23-22-32(37-34(39)41)38-36(26-14-10-8-11-15-26,27-16-12-9-13-17-27)28-18-20-29(42-5)21-19-28;1-34(2,3)44(5,6)43-30-23-29(24-39)42-32(30)38-22-21-31(36-33(38)40)37-35(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(41-4)20-18-27/h8-23,25,30-31,33,40H,24H2,1-7H3,(H,37,38,41);7-22,24,29-30,32H,23H2,1-6H3,(H,36,37,40)/t25?,30-,31+,33+;29-,30+,32+/m00/s1
InChIKeyLTLQFRIWSSMESL-PERJNJLFSA-N
MW1239.67 g/mol
LogP13.25
Rot. Bonds20

About 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde

1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde (PubChem CID 159451702) has the molecular formula C71H86N6O10Si2 and a molecular weight of 1239.67 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde
PubChem CID159451702
Molecular FormulaC71H86N6O10Si2
Molecular Weight1239.67 g/mol
Exact Mass1238.59
IUPAC Name1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde
SMILESCOc1ccc(C(Nc2ccn([C@@H]3O[C@H](C(C)O)C[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2ccn([C@@H]3O[C@H](C=O)C[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H45N3O5Si.C35H41N3O5Si/c1-25(40)30-24-31(44-45(6,7)35(2,3)4)33(43-30)39-23-22-32(37-34(39)41)38-36(26-14-10-8-11-15-26,27-16-12-9-13-17-27)28-18-20-29(42-5)21-19-28;1-34(2,3)44(5,6)43-30-23-29(24-39)42-32(30)38-22-21-31(36-33(38)40)37-35(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(41-4)20-18-27/h8-23,25,30-31,33,40H,24H2,1-7H3,(H,37,38,41);7-22,24,29-30,32H,23H2,1-6H3,(H,36,37,40)/t25?,30-,31+,33+;29-,30+,32+/m00/s1
InChIKeyLTLQFRIWSSMESL-PERJNJLFSA-N
XLogP13.25
TPSA186.52 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.67
LogP ≤ 513.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde with MolForge

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Related Compounds

4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 10582117
1-[(2R,3S,4S,5S)-5-acetyl-3,4-bis[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;1-[(2R,3S,4R,5R)-5-(1-hydroxyethyl)-3,4-bis[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 157162505
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 11803320
1-[(4R,5R)-3,3-difluoro-5-[(1R)-1-hydroxyethyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 59503986
(2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde
CID 87159478
N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine
CID 59637401
N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 89043656
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
[(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite
CID 134359679
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 68542164
1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 59335608
N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11803702

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde?
The IUPAC name of 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde (CID 159451702) is 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde.
What is the SMILES notation for 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde?
The canonical SMILES for 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde is COc1ccc(C(Nc2ccn([C@@H]3O[C@H](C(C)O)C[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2ccn([C@@H]3O[C@H](C=O)C[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde?
The InChIKey is LTLQFRIWSSMESL-PERJNJLFSA-N. The full InChI is InChI=1S/C36H45N3O5Si.C35H41N3O5Si/c1-25(40)30-24-31(44-45(6,7)35(2,3)4)33(43-30)39-23-22-32(37-34(39)41)38-36(26-14-10-8-11-15-26,27-16-12-9-13-17-27)28-18-20-29(42-5)21-19-28;1-34(2,3)44(5,6)43-30-23-29(24-39)42-32(30)38-22-21-31(36-33(38)40)37-35(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(41-4)20-18-27/h8-23,25,30-31,33,40H,24H2,1-7H3,(H,37,38,41);7-22,24,29-30,32H,23H2,1-6H3,(H,36,37,40)/t25?,30-,31+,33+;29-,30+,32+/m00/s1.
What are the key properties of 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde?
1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde has a molecular weight of 1239.67 g/mol, XLogP of 13.25, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde is sourced from PubChem (CID 159451702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).