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

C38H46N6O8Si — CID 151979938

IUPAC2-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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(CNC(=O)OCC[Si](C)(C)C)nc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H46N6O8Si/c1-48-27-15-11-25(12-16-27)38(24-9-7-6-8-10-24,26-13-17-28(49-2)18-14-26)51-22-29-32(45)33(46)36(52-29)44-23-41-31-34(39)42-30(43-35(31)44)21-40-37(47)50-19-20-53(3,4)5/h6-18,23,29,32-33,36,45-46H,19-22H2,1-5H3,(H,40,47)(H2,39,42,43)/t29-,32-,33-,36-/m1/s1
InChIKeyUCLQPTDKRPUYRS-JRFMUSTFSA-N
MW742.91 g/mol
LogP4.62
Rot. Bonds14

About 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

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 (PubChem CID 151979938) has the molecular formula C38H46N6O8Si and a molecular weight of 742.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID151979938
Molecular FormulaC38H46N6O8Si
Molecular Weight742.91 g/mol
Exact Mass742.31
IUPAC Name2-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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(CNC(=O)OCC[Si](C)(C)C)nc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H46N6O8Si/c1-48-27-15-11-25(12-16-27)38(24-9-7-6-8-10-24,26-13-17-28(49-2)18-14-26)51-22-29-32(45)33(46)36(52-29)44-23-41-31-34(39)42-30(43-35(31)44)21-40-37(47)50-19-20-53(3,4)5/h6-18,23,29,32-33,36,45-46H,19-22H2,1-5H3,(H,40,47)(H2,39,42,43)/t29-,32-,33-,36-/m1/s1
InChIKeyUCLQPTDKRPUYRS-JRFMUSTFSA-N
XLogP4.62
TPSA185.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 67203435
9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114
2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione
CID 22094592
N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide
CID 71546076
(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol
CID 135368424
[(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
bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163912754
2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one
CID 135753569
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(CNC(=O)OCC[Si](C)(C)C)nc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is UCLQPTDKRPUYRS-JRFMUSTFSA-N. The full InChI is InChI=1S/C38H46N6O8Si/c1-48-27-15-11-25(12-16-27)38(24-9-7-6-8-10-24,26-13-17-28(49-2)18-14-26)51-22-29-32(45)33(46)36(52-29)44-23-41-31-34(39)42-30(43-35(31)44)21-40-37(47)50-19-20-53(3,4)5/h6-18,23,29,32-33,36,45-46H,19-22H2,1-5H3,(H,40,47)(H2,39,42,43)/t29-,32-,33-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 742.91 g/mol, XLogP of 4.62, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151979938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).