9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine

C18H20N6O4 — CID 58520501

IUPAC9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N6O4/c1-2-13-14(27-8-11-5-3-4-6-12(11)24(25)26)7-15(28-13)23-10-22-16-17(19)20-9-21-18(16)23/h3-6,9-10,13-15H,2,7-8H2,1H3,(H2,19,20,21)/t13-,14?,15-/m1/s1
InChIKeyWFIIJEMGYRFCHB-GIJJTGMTSA-N
MW384.40 g/mol
LogP2.60
Rot. Bonds6

About 9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine

9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine (PubChem CID 58520501) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is 9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine
PubChem CID58520501
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N6O4/c1-2-13-14(27-8-11-5-3-4-6-12(11)24(25)26)7-15(28-13)23-10-22-16-17(19)20-9-21-18(16)23/h3-6,9-10,13-15H,2,7-8H2,1H3,(H2,19,20,21)/t13-,14?,15-/m1/s1
InChIKeyWFIIJEMGYRFCHB-GIJJTGMTSA-N
XLogP2.60
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine
CID 58520484
9-[(2R,5R)-4,5-diethyloxolan-2-yl]purin-6-amine
CID 58159383
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate
CID 58369781
N'-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 152500748
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 54493531
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonamidous acid
CID 22875104
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol
CID 3011908
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 88525855
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163997238
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate
CID 87827636

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine (CID 58520501) is 9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine?
The InChIKey is WFIIJEMGYRFCHB-GIJJTGMTSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-2-13-14(27-8-11-5-3-4-6-12(11)24(25)26)7-15(28-13)23-10-22-16-17(19)20-9-21-18(16)23/h3-6,9-10,13-15H,2,7-8H2,1H3,(H2,19,20,21)/t13-,14?,15-/m1/s1.
What are the key properties of 9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine?
9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine has a molecular weight of 384.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5R)-5-ethyl-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 58520501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).