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

C18H21N5O4 — CID 71267965

IUPAC(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESC[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O)c1ccccc1
InChIInChI=1S/C18H21N5O4/c1-10(11-5-3-2-4-6-11)22-16-13-17(20-8-19-16)23(9-21-13)18-15(26)14(25)12(7-24)27-18/h2-6,8-10,12,14-15,18,24-26H,7H2,1H3,(H,19,20,22)/t10-,12+,14-,15?,18+/m0/s1
InChIKeyZWLZHFQBXQMCTK-HRFWAVQLSA-N
MW371.40 g/mol
LogP0.61
Rot. Bonds5

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

(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 71267965) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID71267965
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESC[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O)c1ccccc1
InChIInChI=1S/C18H21N5O4/c1-10(11-5-3-2-4-6-11)22-16-13-17(20-8-19-16)23(9-21-13)18-15(26)14(25)12(7-24)27-18/h2-6,8-10,12,14-15,18,24-26H,7H2,1H3,(H,19,20,22)/t10-,12+,14-,15?,18+/m0/s1
InChIKeyZWLZHFQBXQMCTK-HRFWAVQLSA-N
XLogP0.61
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726
(2R,3R,4S,5R)-2-[6-[[(1R)-1-(2-chlorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100670314
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 86676865
(2R,3S,5R)-2-[6-(1,2-diphenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267752
(2R,3S,4R,5R)-4-amino-5-[6-(benzhydrylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 11133806
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide
CID 11145572
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267710
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol (CID 71267965) is (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol is C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O)c1ccccc1.
What is the InChIKey of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is ZWLZHFQBXQMCTK-HRFWAVQLSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-10(11-5-3-2-4-6-11)22-16-13-17(20-8-19-16)23(9-21-13)18-15(26)14(25)12(7-24)27-18/h2-6,8-10,12,14-15,18,24-26H,7H2,1H3,(H,19,20,22)/t10-,12+,14-,15?,18+/m0/s1.
What are the key properties of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 371.40 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 71267965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).