2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate

C41H51N5O8Si — CID 162693667

IUPAC2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(CCCNC(=O)OCC[Si](C)(C)C)c4c(N)ncnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H51N5O8Si/c1-50-31-17-13-29(14-18-31)41(28-11-7-6-8-12-28,30-15-19-32(51-2)20-16-30)53-25-33-35(47)36(48)39(54-33)46-24-27(34-37(42)44-26-45-38(34)46)10-9-21-43-40(49)52-22-23-55(3,4)5/h6-8,11-20,24,26,33,35-36,39,47-48H,9-10,21-23,25H2,1-5H3,(H,43,49)(H2,42,44,45)/t33-,35-,36-,39-/m1/s1
InChIKeyHYQKTSZBGUTAGG-ZENBVRMOSA-N
MW769.97 g/mol
LogP5.66
Rot. Bonds16

About 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate

2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate (PubChem CID 162693667) has the molecular formula C41H51N5O8Si and a molecular weight of 769.97 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate
PubChem CID162693667
Molecular FormulaC41H51N5O8Si
Molecular Weight769.97 g/mol
Exact Mass769.35
IUPAC Name2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(CCCNC(=O)OCC[Si](C)(C)C)c4c(N)ncnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H51N5O8Si/c1-50-31-17-13-29(14-18-31)41(28-11-7-6-8-12-28,30-15-19-32(51-2)20-16-30)53-25-33-35(47)36(48)39(54-33)46-24-27(34-37(42)44-26-45-38(34)46)10-9-21-43-40(49)52-22-23-55(3,4)5/h6-8,11-20,24,26,33,35-36,39,47-48H,9-10,21-23,25H2,1-5H3,(H,43,49)(H2,42,44,45)/t33-,35-,36-,39-/m1/s1
InChIKeyHYQKTSZBGUTAGG-ZENBVRMOSA-N
XLogP5.66
TPSA172.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate with MolForge

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Related Compounds

2-trimethylsilylethyl N-[[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]carbamate
CID 151979938
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867
[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118074001
7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 171465940
9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 67203435
(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
CID 134322341
N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 135312780
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate (CID 162693667) is 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(CCCNC(=O)OCC[Si](C)(C)C)c4c(N)ncnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate?
The InChIKey is HYQKTSZBGUTAGG-ZENBVRMOSA-N. The full InChI is InChI=1S/C41H51N5O8Si/c1-50-31-17-13-29(14-18-31)41(28-11-7-6-8-12-28,30-15-19-32(51-2)20-16-30)53-25-33-35(47)36(48)39(54-33)46-24-27(34-37(42)44-26-45-38(34)46)10-9-21-43-40(49)52-22-23-55(3,4)5/h6-8,11-20,24,26,33,35-36,39,47-48H,9-10,21-23,25H2,1-5H3,(H,43,49)(H2,42,44,45)/t33-,35-,36-,39-/m1/s1.
What are the key properties of 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate?
2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate has a molecular weight of 769.97 g/mol, XLogP of 5.66, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[3-[4-amino-7-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]propyl]carbamate is sourced from PubChem (CID 162693667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).