2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol

C19H23N5O4 — CID 137395224

IUPAC2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccc([C@H](C)Nc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1
InChIInChI=1S/C19H23N5O4/c1-10-3-5-12(6-4-10)11(2)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-9,11,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t11-,13?,15?,16?,19?/m0/s1
InChIKeyXFLWADPQOMQHRL-DLIUAJLPSA-N
MW385.42 g/mol
LogP0.92
Rot. Bonds5

About 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol

2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 137395224) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID137395224
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccc([C@H](C)Nc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1
InChIInChI=1S/C19H23N5O4/c1-10-3-5-12(6-4-10)11(2)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-9,11,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t11-,13?,15?,16?,19?/m0/s1
InChIKeyXFLWADPQOMQHRL-DLIUAJLPSA-N
XLogP0.92
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
CID 163914007
(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267710
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 86676865
(2R,3R,4S,5R)-2-[6-[[(1R)-1-(2-chlorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100670314
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100968488
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3R,4S,5R)-2-[6-[[(2R)-1-hydroxybutan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70697553
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol (CID 137395224) is 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol is Cc1ccc([C@H](C)Nc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1.
What is the InChIKey of 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is XFLWADPQOMQHRL-DLIUAJLPSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-10-3-5-12(6-4-10)11(2)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-9,11,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t11-,13?,15?,16?,19?/m0/s1.
What are the key properties of 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 385.42 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 137395224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).