(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol

C27H33FN8O5 — CID 18345963

IUPAC(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(O)c(F)c5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)on1
InChIInChI=1S/C27H33FN8O5/c1-2-15-13-19(41-34-15)23-21(38)22(39)26(40-23)36-14-30-20-24(31-16-6-7-18(37)17(28)12-16)32-27(33-25(20)36)29-8-11-35-9-4-3-5-10-35/h6-7,12-14,21-23,26,37-39H,2-5,8-11H2,1H3,(H2,29,31,32,33)/t21-,22+,23+,26+/m0/s1
InChIKeyNZSQLZFWQKBZMV-NZCWTCFWSA-N
MW568.61 g/mol
LogP2.85
Rot. Bonds9

About (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 18345963) has the molecular formula C27H33FN8O5 and a molecular weight of 568.61 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID18345963
Molecular FormulaC27H33FN8O5
Molecular Weight568.61 g/mol
Exact Mass568.26
IUPAC Name(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(O)c(F)c5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)on1
InChIInChI=1S/C27H33FN8O5/c1-2-15-13-19(41-34-15)23-21(38)22(39)26(40-23)36-14-30-20-24(31-16-6-7-18(37)17(28)12-16)32-27(33-25(20)36)29-8-11-35-9-4-3-5-10-35/h6-7,12-14,21-23,26,37-39H,2-5,8-11H2,1H3,(H2,29,31,32,33)/t21-,22+,23+,26+/m0/s1
InChIKeyNZSQLZFWQKBZMV-NZCWTCFWSA-N
XLogP2.85
TPSA166.85 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol (CID 18345963) is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol is CCc1cc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(O)c(F)c5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)on1.
What is the InChIKey of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is NZSQLZFWQKBZMV-NZCWTCFWSA-N. The full InChI is InChI=1S/C27H33FN8O5/c1-2-15-13-19(41-34-15)23-21(38)22(39)26(40-23)36-14-30-20-24(31-16-6-7-18(37)17(28)12-16)32-27(33-25(20)36)29-8-11-35-9-4-3-5-10-35/h6-7,12-14,21-23,26,37-39H,2-5,8-11H2,1H3,(H2,29,31,32,33)/t21-,22+,23+,26+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 568.61 g/mol, XLogP of 2.85, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-(3-fluoro-4-hydroxyanilino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 18345963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).