(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol

C44H60N4O5Si2 — CID 67142738

IUPAC(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol
SMILESCOc1ccc(C(Nc2ncnc3c2ccn3[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H60N4O5Si2/c1-41(2,3)54(9,10)51-29-36-43(7,49)37(53-55(11,12)42(4,5)6)40(52-36)48-28-27-35-38(45-30-46-39(35)48)47-44(31-19-15-13-16-20-31,32-21-17-14-18-22-32)33-23-25-34(50-8)26-24-33/h13-28,30,36-37,40,49H,29H2,1-12H3,(H,45,46,47)/t36-,37+,40-,43-/m1/s1
InChIKeyCYXJZDLMYMWHAA-OUTUEHHKSA-N
MW781.16 g/mol
LogP9.90
Rot. Bonds12

About (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol

(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol (PubChem CID 67142738) has the molecular formula C44H60N4O5Si2 and a molecular weight of 781.16 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol
PubChem CID67142738
Molecular FormulaC44H60N4O5Si2
Molecular Weight781.16 g/mol
Exact Mass780.41
IUPAC Name(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol
SMILESCOc1ccc(C(Nc2ncnc3c2ccn3[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H60N4O5Si2/c1-41(2,3)54(9,10)51-29-36-43(7,49)37(53-55(11,12)42(4,5)6)40(52-36)48-28-27-35-38(45-30-46-39(35)48)47-44(31-19-15-13-16-20-31,32-21-17-14-18-22-32)33-23-25-34(50-8)26-24-33/h13-28,30,36-37,40,49H,29H2,1-12H3,(H,45,46,47)/t36-,37+,40-,43-/m1/s1
InChIKeyCYXJZDLMYMWHAA-OUTUEHHKSA-N
XLogP9.90
TPSA99.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.16
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol with MolForge

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Related Compounds

7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine
CID 137479815
9-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-2-fluoro-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 169068367
N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 77234462
[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol
CID 175934698
7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine
CID 140961311
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 44626945
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
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
N-[9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 67569655
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 58657761

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol (CID 67142738) is (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol is COc1ccc(C(Nc2ncnc3c2ccn3[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol?
The InChIKey is CYXJZDLMYMWHAA-OUTUEHHKSA-N. The full InChI is InChI=1S/C44H60N4O5Si2/c1-41(2,3)54(9,10)51-29-36-43(7,49)37(53-55(11,12)42(4,5)6)40(52-36)48-28-27-35-38(45-30-46-39(35)48)47-44(31-19-15-13-16-20-31,32-21-17-14-18-22-32)33-23-25-34(50-8)26-24-33/h13-28,30,36-37,40,49H,29H2,1-12H3,(H,45,46,47)/t36-,37+,40-,43-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol?
(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol has a molecular weight of 781.16 g/mol, XLogP of 9.90, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-3-ol is sourced from PubChem (CID 67142738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).