9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine

C19H31N5O — CID 58855570

IUPAC9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine
SMILESCCCCCCCNc1ncnc2c1ncn2[C@H]1CC(C)[C@@H](CC)O1
InChIInChI=1S/C19H31N5O/c1-4-6-7-8-9-10-20-18-17-19(22-12-21-18)24(13-23-17)16-11-14(3)15(5-2)25-16/h12-16H,4-11H2,1-3H3,(H,20,21,22)/t14?,15-,16-/m1/s1
InChIKeyQDXPXRFBDWBODR-ANGDWKNPSA-N
MW345.49 g/mol
LogP4.54
Rot. Bonds9

About 9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine

9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine (PubChem CID 58855570) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine.

Molecular Properties

Compound Name9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine
PubChem CID58855570
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine
SMILESCCCCCCCNc1ncnc2c1ncn2[C@H]1CC(C)[C@@H](CC)O1
InChIInChI=1S/C19H31N5O/c1-4-6-7-8-9-10-20-18-17-19(22-12-21-18)24(13-23-17)16-11-14(3)15(5-2)25-16/h12-16H,4-11H2,1-3H3,(H,20,21,22)/t14?,15-,16-/m1/s1
InChIKeyQDXPXRFBDWBODR-ANGDWKNPSA-N
XLogP4.54
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-cyclopentyl-N-pentylpurin-6-amine
CID 142647479
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol
CID 23586674
2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine
CID 20656110
[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one
CID 58332700
(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10042975
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 10908507
9-[(2R,5R)-4,5-diethyloxolan-2-yl]purin-6-amine
CID 58159383
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
9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate
CID 118147529
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine?
The IUPAC name of 9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine (CID 58855570) is 9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine.
What is the SMILES notation for 9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine?
The canonical SMILES for 9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine is CCCCCCCNc1ncnc2c1ncn2[C@H]1CC(C)[C@@H](CC)O1.
What is the InChIKey of 9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine?
The InChIKey is QDXPXRFBDWBODR-ANGDWKNPSA-N. The full InChI is InChI=1S/C19H31N5O/c1-4-6-7-8-9-10-20-18-17-19(22-12-21-18)24(13-23-17)16-11-14(3)15(5-2)25-16/h12-16H,4-11H2,1-3H3,(H,20,21,22)/t14?,15-,16-/m1/s1.
What are the key properties of 9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine?
9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine has a molecular weight of 345.49 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine is sourced from PubChem (CID 58855570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).