9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine

C17H27N5O6 — CID 155196415

IUPAC9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
SMILESCCOCCOCO[C@@H]1[C@H](OC)[C@@H](COC)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C17H27N5O6/c1-4-25-5-6-26-10-27-14-13(24-3)11(7-23-2)28-17(14)22-9-21-12-15(18)19-8-20-16(12)22/h8-9,11,13-14,17H,4-7,10H2,1-3H3,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKeyFUHBDKWWQQQTKO-LSCFUAHRSA-N
MW397.43 g/mol
LogP0.36
Rot. Bonds11

About 9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine

9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine (PubChem CID 155196415) has the molecular formula C17H27N5O6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
PubChem CID155196415
Molecular FormulaC17H27N5O6
Molecular Weight397.43 g/mol
Exact Mass397.20
IUPAC Name9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
SMILESCCOCCOCO[C@@H]1[C@H](OC)[C@@H](COC)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C17H27N5O6/c1-4-25-5-6-26-10-27-14-13(24-3)11(7-23-2)28-17(14)22-9-21-12-15(18)19-8-20-16(12)22/h8-9,11,13-14,17H,4-7,10H2,1-3H3,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKeyFUHBDKWWQQQTKO-LSCFUAHRSA-N
XLogP0.36
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-[4-methoxy-3-(2-methoxyethoxy)-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 76759659
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843
(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
9-[(2R,5R)-3-methoxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine
CID 174086586
[(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 177107764
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-3-ol
CID 11069295
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 155792881
[(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 166026157

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine (CID 155196415) is 9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine is CCOCCOCO[C@@H]1[C@H](OC)[C@@H](COC)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine?
The InChIKey is FUHBDKWWQQQTKO-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H27N5O6/c1-4-25-5-6-26-10-27-14-13(24-3)11(7-23-2)28-17(14)22-9-21-12-15(18)19-8-20-16(12)22/h8-9,11,13-14,17H,4-7,10H2,1-3H3,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine?
9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine has a molecular weight of 397.43 g/mol, XLogP of 0.36, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 155196415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).