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

C17H18N4O5 — CID 46874231

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol
SMILESCOc1ccc(-c2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H18N4O5/c1-25-10-4-2-9(3-5-10)12-13-16(19-7-18-12)21(8-20-13)17-15(24)14(23)11(6-22)26-17/h2-5,7-8,11,14-15,17,22-24H,6H2,1H3/t11-,14-,15-,17?/m1/s1
InChIKeyPTSWVMQWKMAAKK-DMUYAFOSSA-N
MW358.35 g/mol
LogP0.11
Rot. Bonds4

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

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol (PubChem CID 46874231) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol
PubChem CID46874231
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol
SMILESCOc1ccc(-c2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H18N4O5/c1-25-10-4-2-9(3-5-10)12-13-16(19-7-18-12)21(8-20-13)17-15(24)14(23)11(6-22)26-17/h2-5,7-8,11,14-15,17,22-24H,6H2,1H3/t11-,14-,15-,17?/m1/s1
InChIKeyPTSWVMQWKMAAKK-DMUYAFOSSA-N
XLogP0.11
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.11
H-Bond Donors ≤ 53
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-methoxyphenyl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol (CID 46874231) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol is COc1ccc(-c2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is PTSWVMQWKMAAKK-DMUYAFOSSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-25-10-4-2-9(3-5-10)12-13-16(19-7-18-12)21(8-20-13)17-15(24)14(23)11(6-22)26-17/h2-5,7-8,11,14-15,17,22-24H,6H2,1H3/t11-,14-,15-,17?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 358.35 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 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-methoxyphenyl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46874231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).