(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol

C15H17N5O3 — CID 87846596

IUPAC(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
SMILESC#CC1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H17N5O3/c1-2-9-11(21)12(22)15(23-9)20-7-18-10-13(16-6-17-14(10)20)19-8-4-3-5-8/h1,6-9,11-12,15,21-22H,3-5H2,(H,16,17,19)/t9?,11-,12-,15-/m1/s1
InChIKeyGXXRQSAOUOOPAZ-MSJRJPAQSA-N
MW315.33 g/mol
LogP0.04
Rot. Bonds3

About (2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol

(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol (PubChem CID 87846596) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
PubChem CID87846596
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
SMILESC#CC1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H17N5O3/c1-2-9-11(21)12(22)15(23-9)20-7-18-10-13(16-6-17-14(10)20)19-8-4-3-5-8/h1,6-9,11-12,15,21-22H,3-5H2,(H,16,17,19)/t9?,11-,12-,15-/m1/s1
InChIKeyGXXRQSAOUOOPAZ-MSJRJPAQSA-N
XLogP0.04
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-ethynyl-5-[6-[[(1S,2R,3R,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]oxolane-3,4-diol
CID 91154483
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol
CID 69466843
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 22219312
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10154931
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87923651
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol
CID 69469183

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol (CID 87846596) is (2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol is C#CC1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol?
The InChIKey is GXXRQSAOUOOPAZ-MSJRJPAQSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-2-9-11(21)12(22)15(23-9)20-7-18-10-13(16-6-17-14(10)20)19-8-4-3-5-8/h1,6-9,11-12,15,21-22H,3-5H2,(H,16,17,19)/t9?,11-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol?
(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol has a molecular weight of 315.33 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol is sourced from PubChem (CID 87846596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).