2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol

C25H35N5O3 — CID 23586674

IUPAC2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol
SMILESCCCCCCCNc1nc(OCc2ccccc2)nc2c1ncn2C1CC(O)C(CC)O1
InChIInChI=1S/C25H35N5O3/c1-3-5-6-7-11-14-26-23-22-24(29-25(28-23)32-16-18-12-9-8-10-13-18)30(17-27-22)21-15-19(31)20(4-2)33-21/h8-10,12-13,17,19-21,31H,3-7,11,14-16H2,1-2H3,(H,26,28,29)
InChIKeyWLACEMDOEHMNFL-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.85
Rot. Bonds12

About 2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol

2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol (PubChem CID 23586674) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol
PubChem CID23586674
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol
SMILESCCCCCCCNc1nc(OCc2ccccc2)nc2c1ncn2C1CC(O)C(CC)O1
InChIInChI=1S/C25H35N5O3/c1-3-5-6-7-11-14-26-23-22-24(29-25(28-23)32-16-18-12-9-8-10-13-18)30(17-27-22)21-15-19(31)20(4-2)33-21/h8-10,12-13,17,19-21,31H,3-7,11,14-16H2,1-2H3,(H,26,28,29)
InChIKeyWLACEMDOEHMNFL-UHFFFAOYSA-N
XLogP4.85
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10042975
9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine
CID 58855570
(2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 15403874
(2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90768167
5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethyloxolan-3-ol
CID 21344783
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
[(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 139373200
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 162647981
(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 176792273
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol?
The IUPAC name of 2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol (CID 23586674) is 2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol.
What is the SMILES notation for 2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol?
The canonical SMILES for 2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol is CCCCCCCNc1nc(OCc2ccccc2)nc2c1ncn2C1CC(O)C(CC)O1.
What is the InChIKey of 2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol?
The InChIKey is WLACEMDOEHMNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-3-5-6-7-11-14-26-23-22-24(29-25(28-23)32-16-18-12-9-8-10-13-18)30(17-27-22)21-15-19(31)20(4-2)33-21/h8-10,12-13,17,19-21,31H,3-7,11,14-16H2,1-2H3,(H,26,28,29).
What are the key properties of 2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol?
2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol has a molecular weight of 453.59 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol is sourced from PubChem (CID 23586674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).