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

C17H19N5O4 — CID 46874334

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
SMILESCc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H19N5O4/c1-9-2-4-10(5-3-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17?/m1/s1
InChIKeyNCYHIILDKSQWGE-IKYDMHQPSA-N
MW357.37 g/mol
LogP0.49
Rot. Bonds4

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

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46874334) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
PubChem CID46874334
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
SMILESCc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H19N5O4/c1-9-2-4-10(5-3-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17?/m1/s1
InChIKeyNCYHIILDKSQWGE-IKYDMHQPSA-N
XLogP0.49
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol (CID 46874334) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol is Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is NCYHIILDKSQWGE-IKYDMHQPSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-9-2-4-10(5-3-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 357.37 g/mol, XLogP of 0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46874334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).