ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate

C29H41N7O7Si — CID 46879769

IUPACethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)O[C@@H]1COC(=O)NC
InChIInChI=1S/C29H41N7O7Si/c1-8-40-21(37)14-19-20(15-41-28(39)30-5)42-26(23(19)43-44(6,7)29(2,3)4)36-17-33-22-24(31-16-32-25(22)36)35-27(38)34-18-12-10-9-11-13-18/h9-13,16-17,19-20,23,26H,8,14-15H2,1-7H3,(H,30,39)(H2,31,32,34,35,38)/t19-,20-,23-,26-/m1/s1
InChIKeyBREOAZMLSWYFIF-RFEOYDEGSA-N
MW627.78 g/mol
LogP4.68
Rot. Bonds10

About ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate

ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate (PubChem CID 46879769) has the molecular formula C29H41N7O7Si and a molecular weight of 627.78 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate
PubChem CID46879769
Molecular FormulaC29H41N7O7Si
Molecular Weight627.78 g/mol
Exact Mass627.28
IUPAC Nameethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)O[C@@H]1COC(=O)NC
InChIInChI=1S/C29H41N7O7Si/c1-8-40-21(37)14-19-20(15-41-28(39)30-5)42-26(23(19)43-44(6,7)29(2,3)4)36-17-33-22-24(31-16-32-25(22)36)35-27(38)34-18-12-10-9-11-13-18/h9-13,16-17,19-20,23,26H,8,14-15H2,1-7H3,(H,30,39)(H2,31,32,34,35,38)/t19-,20-,23-,26-/m1/s1
InChIKeyBREOAZMLSWYFIF-RFEOYDEGSA-N
XLogP4.68
TPSA167.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate
CID 54613610
[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 57395256
1-[9-[(2R,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 123755856
ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate
CID 54613612
1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea
CID 56950105
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one
CID 10258413
[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate
CID 174107022
[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate
CID 174106765
N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 135015311
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate (CID 46879769) is ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate is CCOC(=O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)O[C@@H]1COC(=O)NC.
What is the InChIKey of ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate?
The InChIKey is BREOAZMLSWYFIF-RFEOYDEGSA-N. The full InChI is InChI=1S/C29H41N7O7Si/c1-8-40-21(37)14-19-20(15-41-28(39)30-5)42-26(23(19)43-44(6,7)29(2,3)4)36-17-33-22-24(31-16-32-25(22)36)35-27(38)34-18-12-10-9-11-13-18/h9-13,16-17,19-20,23,26H,8,14-15H2,1-7H3,(H,30,39)(H2,31,32,34,35,38)/t19-,20-,23-,26-/m1/s1.
What are the key properties of ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate?
ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate has a molecular weight of 627.78 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate is sourced from PubChem (CID 46879769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).