(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol

C26H40N8O5 — CID 70140362

IUPAC(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CO)C(C)C)nc(N(CC)N5CCCCC5)nc43)[C@H](O)[C@@H]2O)on1
InChIInChI=1S/C26H40N8O5/c1-5-16-12-18(39-31-16)22-20(36)21(37)25(38-22)33-14-27-19-23(28-17(13-35)15(3)4)29-26(30-24(19)33)34(6-2)32-10-8-7-9-11-32/h12,14-15,17,20-22,25,35-37H,5-11,13H2,1-4H3,(H,28,29,30)/t17?,20-,21+,22+,25+/m0/s1
InChIKeyUTSVQSCHQKTSFB-YMEPECGOSA-N
MW544.66 g/mol
LogP2.02
Rot. Bonds10

About (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 70140362) has the molecular formula C26H40N8O5 and a molecular weight of 544.66 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol
PubChem CID70140362
Molecular FormulaC26H40N8O5
Molecular Weight544.66 g/mol
Exact Mass544.31
IUPAC Name(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CO)C(C)C)nc(N(CC)N5CCCCC5)nc43)[C@H](O)[C@@H]2O)on1
InChIInChI=1S/C26H40N8O5/c1-5-16-12-18(39-31-16)22-20(36)21(37)25(38-22)33-14-27-19-23(28-17(13-35)15(3)4)29-26(30-24(19)33)34(6-2)32-10-8-7-9-11-32/h12,14-15,17,20-22,25,35-37H,5-11,13H2,1-4H3,(H,28,29,30)/t17?,20-,21+,22+,25+/m0/s1
InChIKeyUTSVQSCHQKTSFB-YMEPECGOSA-N
XLogP2.02
TPSA158.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol with MolForge

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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-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol (CID 70140362) is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]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-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol is CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CO)C(C)C)nc(N(CC)N5CCCCC5)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-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is UTSVQSCHQKTSFB-YMEPECGOSA-N. The full InChI is InChI=1S/C26H40N8O5/c1-5-16-12-18(39-31-16)22-20(36)21(37)25(38-22)33-14-27-19-23(28-17(13-35)15(3)4)29-26(30-24(19)33)34(6-2)32-10-8-7-9-11-32/h12,14-15,17,20-22,25,35-37H,5-11,13H2,1-4H3,(H,28,29,30)/t17?,20-,21+,22+,25+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 544.66 g/mol, XLogP of 2.02, 10 rotatable bonds, 4 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-[2-[ethyl(piperidin-1-yl)amino]-6-[(1-hydroxy-3-methylbutan-2-yl)amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 70140362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).