3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol

C48H48N6O3Si — CID 71604836

IUPAC3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol
SMILESCC(C)(C)[Si](OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2c(C#CCO)nc3c(N)ncnc32)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H48N6O3Si/c1-47(2,3)58(40-26-15-7-16-27-40,41-28-17-8-18-29-41)56-34-39-32-53(33-43(57-39)54-42(30-19-31-55)52-44-45(49)50-35-51-46(44)54)48(36-20-9-4-10-21-36,37-22-11-5-12-23-37)38-24-13-6-14-25-38/h4-18,20-29,35,39,43,55H,31-34H2,1-3H3,(H2,49,50,51)/t39-,43+/m0/s1
InChIKeyAHQSTLRHKVNMCG-ADZFYQLHSA-N
MW785.04 g/mol
LogP6.52
Rot. Bonds10

About 3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol

3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol (PubChem CID 71604836) has the molecular formula C48H48N6O3Si and a molecular weight of 785.04 g/mol. Its IUPAC name is 3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol
PubChem CID71604836
Molecular FormulaC48H48N6O3Si
Molecular Weight785.04 g/mol
Exact Mass784.36
IUPAC Name3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol
SMILESCC(C)(C)[Si](OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2c(C#CCO)nc3c(N)ncnc32)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H48N6O3Si/c1-47(2,3)58(40-26-15-7-16-27-40,41-28-17-8-18-29-41)56-34-39-32-53(33-43(57-39)54-42(30-19-31-55)52-44-45(49)50-35-51-46(44)54)48(36-20-9-4-10-21-36,37-22-11-5-12-23-37)38-24-13-6-14-25-38/h4-18,20-29,35,39,43,55H,31-34H2,1-3H3,(H2,49,50,51)/t39-,43+/m0/s1
InChIKeyAHQSTLRHKVNMCG-ADZFYQLHSA-N
XLogP6.52
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.04
LogP ≤ 56.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-5-phenylpyrimidin-2-one
CID 71606853
N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide
CID 170719592
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591210
9-[(1R,2R,3S)-2,3-bis[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentyl]purin-6-amine
CID 18657707
methyl 2-[(1R,2S,4S)-4-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentyl]acetate
CID 101357912
2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide
CID 170719553
N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591212
[(2S,6R)-6-purin-9-yl-4-tritylmorpholin-2-yl]methanol
CID 155660909
(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512593
benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine
CID 166105400

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol (CID 71604836) is 3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol is CC(C)(C)[Si](OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2c(C#CCO)nc3c(N)ncnc32)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol?
The InChIKey is AHQSTLRHKVNMCG-ADZFYQLHSA-N. The full InChI is InChI=1S/C48H48N6O3Si/c1-47(2,3)58(40-26-15-7-16-27-40,41-28-17-8-18-29-41)56-34-39-32-53(33-43(57-39)54-42(30-19-31-55)52-44-45(49)50-35-51-46(44)54)48(36-20-9-4-10-21-36,37-22-11-5-12-23-37)38-24-13-6-14-25-38/h4-18,20-29,35,39,43,55H,31-34H2,1-3H3,(H2,49,50,51)/t39-,43+/m0/s1.
What are the key properties of 3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol?
3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol has a molecular weight of 785.04 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-8-yl]prop-2-yn-1-ol is sourced from PubChem (CID 71604836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).