[(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

C23H31N5O6Si — CID 163261814

IUPAC[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C23H31N5O6Si/c1-23(2,3)35(4,5)34-17-16(33-21(31)13-9-7-6-8-10-13)14(11-29)32-20(17)28-12-25-15-18(28)26-22(24)27-19(15)30/h6-10,12,14,16-17,20,29H,11H2,1-5H3,(H3,24,26,27,30)/t14-,16-,17-,20-/m1/s1
InChIKeyOOEXSFXEOOOFIZ-WVSUBDOOSA-N
MW501.62 g/mol
LogP2.21
Rot. Bonds6

About [(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

[(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 (PubChem CID 163261814) has the molecular formula C23H31N5O6Si and a molecular weight of 501.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163261814
Molecular FormulaC23H31N5O6Si
Molecular Weight501.62 g/mol
Exact Mass501.20
IUPAC Name[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C23H31N5O6Si/c1-23(2,3)35(4,5)34-17-16(33-21(31)13-9-7-6-8-10-13)14(11-29)32-20(17)28-12-25-15-18(28)26-22(24)27-19(15)30/h6-10,12,14,16-17,20,29H,11H2,1-5H3,(H3,24,26,27,30)/t14-,16-,17-,20-/m1/s1
InChIKeyOOEXSFXEOOOFIZ-WVSUBDOOSA-N
XLogP2.21
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 136702798
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 135494431
[(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
2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 164684924
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
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)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate
CID 143934412
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate
CID 135485610
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136716474

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)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)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is OOEXSFXEOOOFIZ-WVSUBDOOSA-N. The full InChI is InChI=1S/C23H31N5O6Si/c1-23(2,3)35(4,5)34-17-16(33-21(31)13-9-7-6-8-10-13)14(11-29)32-20(17)28-12-25-15-18(28)26-22(24)27-19(15)30/h6-10,12,14,16-17,20,29H,11H2,1-5H3,(H3,24,26,27,30)/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)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
[(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 has a molecular weight of 501.62 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 163261814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).