(2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

C17H18ClN5O4 — CID 15051918

IUPAC(2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Nc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C17H18ClN5O4/c1-26-14-13(25)11(6-24)27-17(14)23-8-21-12-15(19-7-20-16(12)23)22-10-4-2-9(18)3-5-10/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H,19,20,22)/t11-,13-,14-,17-/m1/s1
InChIKeyIYNIURSSOMQQBU-LSCFUAHRSA-N
MW391.82 g/mol
LogP1.49
Rot. Bonds5

About (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

(2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol (PubChem CID 15051918) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
PubChem CID15051918
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name(2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Nc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C17H18ClN5O4/c1-26-14-13(25)11(6-24)27-17(14)23-8-21-12-15(19-7-20-16(12)23)22-10-4-2-9(18)3-5-10/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H,19,20,22)/t11-,13-,14-,17-/m1/s1
InChIKeyIYNIURSSOMQQBU-LSCFUAHRSA-N
XLogP1.49
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol with MolForge

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Related Compounds

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
CID 71351377
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
(2R,5R)-5-[6-[(9-hydroxyfluoren-9-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67831742
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate
CID 86310669
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
(2S,3S,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 101033167
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol (CID 15051918) is (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Nc3ccc(Cl)cc3)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The InChIKey is IYNIURSSOMQQBU-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c1-26-14-13(25)11(6-24)27-17(14)23-8-21-12-15(19-7-20-16(12)23)22-10-4-2-9(18)3-5-10/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H,19,20,22)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
(2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol has a molecular weight of 391.82 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol is sourced from PubChem (CID 15051918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).