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

C35H62N8O6Si3 — CID 89266121

IUPAC1-[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
SMILESCC(C)(C[C@@H]1[C@H](CC(C)(C)[Si](C)(C)O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1cnc2c(NC3CCOC3)nc(-n3cc(C=O)nn3)nc21)[Si](C)(C)O
InChIInChI=1S/C35H62N8O6Si3/c1-33(2,3)52(12,13)48-21-27-25(16-34(4,5)50(8,9)45)26(17-35(6,7)51(10,11)46)31(49-27)42-22-36-28-29(37-23-14-15-47-20-23)38-32(39-30(28)42)43-18-24(19-44)40-41-43/h18-19,22-23,25-27,31,45-46H,14-17,20-21H2,1-13H3,(H,37,38,39)/t23?,25-,26+,27+,31+/m0/s1
InChIKeyXARXKVNPZSLOAE-JUXBJIQXSA-N
MW775.19 g/mol
LogP6.31
Rot. Bonds14

About 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

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 (PubChem CID 89266121) has the molecular formula C35H62N8O6Si3 and a molecular weight of 775.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID89266121
Molecular FormulaC35H62N8O6Si3
Molecular Weight775.19 g/mol
Exact Mass774.41
IUPAC Name1-[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
SMILESCC(C)(C[C@@H]1[C@H](CC(C)(C)[Si](C)(C)O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1cnc2c(NC3CCOC3)nc(-n3cc(C=O)nn3)nc21)[Si](C)(C)O
InChIInChI=1S/C35H62N8O6Si3/c1-33(2,3)52(12,13)48-21-27-25(16-34(4,5)50(8,9)45)26(17-35(6,7)51(10,11)46)31(49-27)42-22-36-28-29(37-23-14-15-47-20-23)38-32(39-30(28)42)43-18-24(19-44)40-41-43/h18-19,22-23,25-27,31,45-46H,14-17,20-21H2,1-13H3,(H,37,38,39)/t23?,25-,26+,27+,31+/m0/s1
InChIKeyXARXKVNPZSLOAE-JUXBJIQXSA-N
XLogP6.31
TPSA171.56 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.19
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(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
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-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid
CID 69324896
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
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
6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
CID 68850734
[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate
CID 68851577
[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646
(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
N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide
CID 91297534
[[(2R,3R,4S,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206140
(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 59070007

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C[C@@H]1[C@H](CC(C)(C)[Si](C)(C)O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1cnc2c(NC3CCOC3)nc(-n3cc(C=O)nn3)nc21)[Si](C)(C)O.
What is the InChIKey of 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?
The InChIKey is XARXKVNPZSLOAE-JUXBJIQXSA-N. The full InChI is InChI=1S/C35H62N8O6Si3/c1-33(2,3)52(12,13)48-21-27-25(16-34(4,5)50(8,9)45)26(17-35(6,7)51(10,11)46)31(49-27)42-22-36-28-29(37-23-14-15-47-20-23)38-32(39-30(28)42)43-18-24(19-44)40-41-43/h18-19,22-23,25-27,31,45-46H,14-17,20-21H2,1-13H3,(H,37,38,39)/t23?,25-,26+,27+,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 775.19 g/mol, XLogP of 6.31, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89266121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).