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

C22H21N5O5 — CID 101388306

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H21N5O5/c28-10-16-18(29)19(30)22(32-16)27-12-25-17-20(23-11-24-21(17)27)26-13-6-8-15(9-7-13)31-14-4-2-1-3-5-14/h1-9,11-12,16,18-19,22,28-30H,10H2,(H,23,24,26)/t16-,18-,19-,22-/m1/s1
InChIKeyOPXHNNVGFZOYCX-WGQQHEPDSA-N
MW435.44 g/mol
LogP1.97
Rot. Bonds6

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol (PubChem CID 101388306) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
PubChem CID101388306
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H21N5O5/c28-10-16-18(29)19(30)22(32-16)27-12-25-17-20(23-11-24-21(17)27)26-13-6-8-15(9-7-13)31-14-4-2-1-3-5-14/h1-9,11-12,16,18-19,22,28-30H,10H2,(H,23,24,26)/t16-,18-,19-,22-/m1/s1
InChIKeyOPXHNNVGFZOYCX-WGQQHEPDSA-N
XLogP1.97
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate
CID 86310669
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 24832765
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 15051918
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol (CID 101388306) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is OPXHNNVGFZOYCX-WGQQHEPDSA-N. The full InChI is InChI=1S/C22H21N5O5/c28-10-16-18(29)19(30)22(32-16)27-12-25-17-20(23-11-24-21(17)27)26-13-6-8-15(9-7-13)31-14-4-2-1-3-5-14/h1-9,11-12,16,18-19,22,28-30H,10H2,(H,23,24,26)/t16-,18-,19-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 435.44 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 101388306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).