[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate

C26H43N5O7Si — CID 176589166

IUPAC[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C26H43N5O7Si/c1-24(2,3)21(33)37-16-14(12-35-39(10,11)26(7,8)9)36-20(17(16)38-22(34)25(4,5)6)31-13-28-15-18(31)29-23(27)30-19(15)32/h13-14,16-17,20H,12H2,1-11H3,(H3,27,29,30,32)/t14-,16-,17-,20-/m1/s1
InChIKeyNPQMJKGVGRYVRI-WVSUBDOOSA-N
MW565.74 g/mol
LogP3.54
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 176589166) has the molecular formula C26H43N5O7Si and a molecular weight of 565.74 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
PubChem CID176589166
Molecular FormulaC26H43N5O7Si
Molecular Weight565.74 g/mol
Exact Mass565.29
IUPAC Name[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C26H43N5O7Si/c1-24(2,3)21(33)37-16-14(12-35-39(10,11)26(7,8)9)36-20(17(16)38-22(34)25(4,5)6)31-13-28-15-18(31)29-23(27)30-19(15)32/h13-14,16-17,20H,12H2,1-11H3,(H3,27,29,30,32)/t14-,16-,17-,20-/m1/s1
InChIKeyNPQMJKGVGRYVRI-WVSUBDOOSA-N
XLogP3.54
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydrazinyloxolan-2-yl]-1H-purin-6-one
CID 137059272
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135867901
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 136649608
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 163261814
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 152712704
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate
CID 135485610

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate (CID 176589166) is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is NPQMJKGVGRYVRI-WVSUBDOOSA-N. The full InChI is InChI=1S/C26H43N5O7Si/c1-24(2,3)21(33)37-16-14(12-35-39(10,11)26(7,8)9)36-20(17(16)38-22(34)25(4,5)6)31-13-28-15-18(31)29-23(27)30-19(15)32/h13-14,16-17,20H,12H2,1-11H3,(H3,27,29,30,32)/t14-,16-,17-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 565.74 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 176589166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).