9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine

C26H28N6O6 — CID 160602471

IUPAC9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine
SMILESCC[C@@H](C)Cn1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(OCCc3ccc([N+](=O)[O-])cc3)nc21
InChIInChI=1S/C26H28N6O6/c1-3-18(2)16-30-17-27-23-24(30)28-26(38-15-13-20-6-10-22(11-7-20)32(35)36)29-25(23)37-14-12-19-4-8-21(9-5-19)31(33)34/h4-11,17-18H,3,12-16H2,1-2H3/t18-/m1/s1
InChIKeyYVAUGLDVMGQTMA-GOSISDBHSA-N
MW520.55 g/mol
LogP4.93
Rot. Bonds13

About 9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine

9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine (PubChem CID 160602471) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is 9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine.

Molecular Properties

Compound Name9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine
PubChem CID160602471
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine
SMILESCC[C@@H](C)Cn1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(OCCc3ccc([N+](=O)[O-])cc3)nc21
InChIInChI=1S/C26H28N6O6/c1-3-18(2)16-30-17-27-23-24(30)28-26(38-15-13-20-6-10-22(11-7-20)32(35)36)29-25(23)37-14-12-19-4-8-21(9-5-19)31(33)34/h4-11,17-18H,3,12-16H2,1-2H3/t18-/m1/s1
InChIKeyYVAUGLDVMGQTMA-GOSISDBHSA-N
XLogP4.93
TPSA148.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium
CID 153365640
2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine
CID 58818821
(2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 59080300
N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide
CID 136711696
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644
1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole
CID 10377322
[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 159247213
2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61219672
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 139663579
(2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol
CID 142523221

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine?
The IUPAC name of 9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine (CID 160602471) is 9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine.
What is the SMILES notation for 9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine?
The canonical SMILES for 9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine is CC[C@@H](C)Cn1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(OCCc3ccc([N+](=O)[O-])cc3)nc21.
What is the InChIKey of 9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine?
The InChIKey is YVAUGLDVMGQTMA-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-3-18(2)16-30-17-27-23-24(30)28-26(38-15-13-20-6-10-22(11-7-20)32(35)36)29-25(23)37-14-12-19-4-8-21(9-5-19)31(33)34/h4-11,17-18H,3,12-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine?
9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine has a molecular weight of 520.55 g/mol, XLogP of 4.93, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine is sourced from PubChem (CID 160602471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).