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

C19H23N5O3 — CID 163914007

IUPAC(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
SMILESCc1ccc([C@@H](C)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)CC2O)cc1
InChIInChI=1S/C19H23N5O3/c1-11-3-5-13(6-4-11)12(2)23-17-16-18(21-9-20-17)24(10-22-16)19-15(26)7-14(8-25)27-19/h3-6,9-10,12,14-15,19,25-26H,7-8H2,1-2H3,(H,20,21,23)/t12-,14+,15?,19-/m1/s1
InChIKeyQUQHGYYNDFJHRC-SJAHPIGISA-N
MW369.43 g/mol
LogP1.95
Rot. Bonds5

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

(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol (PubChem CID 163914007) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
PubChem CID163914007
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
SMILESCc1ccc([C@@H](C)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)CC2O)cc1
InChIInChI=1S/C19H23N5O3/c1-11-3-5-13(6-4-11)12(2)23-17-16-18(21-9-20-17)24(10-22-16)19-15(26)7-14(8-25)27-19/h3-6,9-10,12,14-15,19,25-26H,7-8H2,1-2H3,(H,20,21,23)/t12-,14+,15?,19-/m1/s1
InChIKeyQUQHGYYNDFJHRC-SJAHPIGISA-N
XLogP1.95
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol
CID 123709591
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(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)-2-[6-(9H-fluoren-9-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 70913001
(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
CID 70913002
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
1-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]ethanone
CID 21074565
(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267710
(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol
CID 69265080

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol (CID 163914007) is (2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol is Cc1ccc([C@@H](C)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)CC2O)cc1.
What is the InChIKey of (2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol?
The InChIKey is QUQHGYYNDFJHRC-SJAHPIGISA-N. The full InChI is InChI=1S/C19H23N5O3/c1-11-3-5-13(6-4-11)12(2)23-17-16-18(21-9-20-17)24(10-22-16)19-15(26)7-14(8-25)27-19/h3-6,9-10,12,14-15,19,25-26H,7-8H2,1-2H3,(H,20,21,23)/t12-,14+,15?,19-/m1/s1.
What are the key properties of (2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol?
(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol has a molecular weight of 369.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 163914007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).