(E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol

C41H73N7O6Si3 — CID 70998926

IUPAC(E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol
SMILESCCOC(O)/C=C/c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H]4CC(C)(C)[Si](C)(C)O)c3n2)c1
InChIInChI=1S/C41H73N7O6Si3/c1-15-52-33(49)21-20-28-24-43-48(25-28)38-45-35(44-29-18-16-17-19-29)34-36(46-38)47(27-42-34)37-31(23-41(7,8)56(11,12)51)30(22-40(5,6)55(9,10)50)32(54-37)26-53-57(13,14)39(2,3)4/h20-21,24-25,27,29-33,37,49-51H,15-19,22-23,26H2,1-14H3,(H,44,45,46)/b21-20+/t30-,31+,32+,33?,37+/m0/s1
InChIKeyIEOFDKUGUQETLP-RLXZWALMSA-N
MW844.34 g/mol
LogP8.62
Rot. Bonds17

About (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol

(E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol (PubChem CID 70998926) has the molecular formula C41H73N7O6Si3 and a molecular weight of 844.34 g/mol. Its IUPAC name is (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol
PubChem CID70998926
Molecular FormulaC41H73N7O6Si3
Molecular Weight844.34 g/mol
Exact Mass843.49
IUPAC Name(E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol
SMILESCCOC(O)/C=C/c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H]4CC(C)(C)[Si](C)(C)O)c3n2)c1
InChIInChI=1S/C41H73N7O6Si3/c1-15-52-33(49)21-20-28-24-43-48(25-28)38-45-35(44-29-18-16-17-19-29)34-36(46-38)47(27-42-34)37-31(23-41(7,8)56(11,12)51)30(22-40(5,6)55(9,10)50)32(54-37)26-53-57(13,14)39(2,3)4/h20-21,24-25,27,29-33,37,49-51H,15-19,22-23,26H2,1-14H3,(H,44,45,46)/b21-20+/t30-,31+,32+,33?,37+/m0/s1
InChIKeyIEOFDKUGUQETLP-RLXZWALMSA-N
XLogP8.62
TPSA161.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.34
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol with MolForge

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Related Compounds

1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]triazole-4-carbaldehyde
CID 89266121
ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 71172174
1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid
CID 76629957
ethyl 3-[1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]prop-2-enoate
CID 91219451
9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine
CID 71169089
9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-cyclopentylpurin-6-amine
CID 135015562
1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate
CID 131726909
N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide
CID 87600092
1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid
CID 58308013
1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide
CID 90974786
(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155369623
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol?
The IUPAC name of (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol (CID 70998926) is (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol.
What is the SMILES notation for (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol?
The canonical SMILES for (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol is CCOC(O)/C=C/c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H]4CC(C)(C)[Si](C)(C)O)c3n2)c1.
What is the InChIKey of (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol?
The InChIKey is IEOFDKUGUQETLP-RLXZWALMSA-N. The full InChI is InChI=1S/C41H73N7O6Si3/c1-15-52-33(49)21-20-28-24-43-48(25-28)38-45-35(44-29-18-16-17-19-29)34-36(46-38)47(27-42-34)37-31(23-41(7,8)56(11,12)51)30(22-40(5,6)55(9,10)50)32(54-37)26-53-57(13,14)39(2,3)4/h20-21,24-25,27,29-33,37,49-51H,15-19,22-23,26H2,1-14H3,(H,44,45,46)/b21-20+/t30-,31+,32+,33?,37+/m0/s1.
What are the key properties of (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol?
(E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol has a molecular weight of 844.34 g/mol, XLogP of 8.62, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol is sourced from PubChem (CID 70998926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).