9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine

C24H34N6O4Si — CID 58520484

IUPAC9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine
SMILESCC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4[N+](=O)[O-])ncnc32)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H34N6O4Si/c1-7-18-19(34-35(5,6)24(2,3)4)12-20(33-18)29-15-28-21-22(26-14-27-23(21)29)25-13-16-10-8-9-11-17(16)30(31)32/h8-11,14-15,18-20H,7,12-13H2,1-6H3,(H,25,26,27)/t18-,19?,20-/m1/s1
InChIKeyOAYPQHKXHFAZRU-YSSMNDQQSA-N
MW498.66 g/mol
LogP5.43
Rot. Bonds8

About 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine

9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine (PubChem CID 58520484) has the molecular formula C24H34N6O4Si and a molecular weight of 498.66 g/mol. Its IUPAC name is 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine
PubChem CID58520484
Molecular FormulaC24H34N6O4Si
Molecular Weight498.66 g/mol
Exact Mass498.24
IUPAC Name9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine
SMILESCC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4[N+](=O)[O-])ncnc32)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H34N6O4Si/c1-7-18-19(34-35(5,6)24(2,3)4)12-20(33-18)29-15-28-21-22(26-14-27-23(21)29)25-13-16-10-8-9-11-17(16)30(31)32/h8-11,14-15,18-20H,7,12-13H2,1-6H3,(H,25,26,27)/t18-,19?,20-/m1/s1
InChIKeyOAYPQHKXHFAZRU-YSSMNDQQSA-N
XLogP5.43
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine
CID 58520501
9-[5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine
CID 76811063
9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[(4-iodophenyl)methyl]purin-6-amine
CID 59736557
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one
CID 140822394
2-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethanol
CID 59408165
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methanolate;tributylstannanylium
CID 11657816
[[(2R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one
CID 162234566
[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 53244322
tert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 90737330
[2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 166465033
tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane
CID 101463064

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine?
The IUPAC name of 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine (CID 58520484) is 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine.
What is the SMILES notation for 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine?
The canonical SMILES for 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine is CC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4[N+](=O)[O-])ncnc32)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine?
The InChIKey is OAYPQHKXHFAZRU-YSSMNDQQSA-N. The full InChI is InChI=1S/C24H34N6O4Si/c1-7-18-19(34-35(5,6)24(2,3)4)12-20(33-18)29-15-28-21-22(26-14-27-23(21)29)25-13-16-10-8-9-11-17(16)30(31)32/h8-11,14-15,18-20H,7,12-13H2,1-6H3,(H,25,26,27)/t18-,19?,20-/m1/s1.
What are the key properties of 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine?
9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine has a molecular weight of 498.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine is sourced from PubChem (CID 58520484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).