(2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol

C22H23N7O5 — CID 18336827

IUPAC(2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](c2nc(-c3ccccc3)no2)O[C@H]1n1cnc2c(NC3CCOCC3)ncnc21
InChIInChI=1S/C22H23N7O5/c30-15-16(31)22(33-17(15)21-27-18(28-34-21)12-4-2-1-3-5-12)29-11-25-14-19(23-10-24-20(14)29)26-13-6-8-32-9-7-13/h1-5,10-11,13,15-17,22,30-31H,6-9H2,(H,23,24,26)/t15-,16+,17-,22+/m0/s1
InChIKeyOYBJWZDJCJNMCP-DVSDUFGPSA-N
MW465.47 g/mol
LogP1.46
Rot. Bonds5

About (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol (PubChem CID 18336827) has the molecular formula C22H23N7O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
PubChem CID18336827
Molecular FormulaC22H23N7O5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name(2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](c2nc(-c3ccccc3)no2)O[C@H]1n1cnc2c(NC3CCOCC3)ncnc21
InChIInChI=1S/C22H23N7O5/c30-15-16(31)22(33-17(15)21-27-18(28-34-21)12-4-2-1-3-5-12)29-11-25-14-19(23-10-24-20(14)29)26-13-6-8-32-9-7-13/h1-5,10-11,13,15-17,22,30-31H,6-9H2,(H,23,24,26)/t15-,16+,17-,22+/m0/s1
InChIKeyOYBJWZDJCJNMCP-DVSDUFGPSA-N
XLogP1.46
TPSA153.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol
CID 66696785
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(2R,3R,4R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-phenylethenyl)oxolane-3,4-diol
CID 69466504
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2S,3S,4R,5R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 44582723
(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696674
(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol
CID 141279232
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 86590484
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
(2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol
CID 91274810
(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69467061

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol (CID 18336827) is (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](c2nc(-c3ccccc3)no2)O[C@H]1n1cnc2c(NC3CCOCC3)ncnc21.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?
The InChIKey is OYBJWZDJCJNMCP-DVSDUFGPSA-N. The full InChI is InChI=1S/C22H23N7O5/c30-15-16(31)22(33-17(15)21-27-18(28-34-21)12-4-2-1-3-5-12)29-11-25-14-19(23-10-24-20(14)29)26-13-6-8-32-9-7-13/h1-5,10-11,13,15-17,22,30-31H,6-9H2,(H,23,24,26)/t15-,16+,17-,22+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol has a molecular weight of 465.47 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 18336827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).