(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol

C20H22N6O4 — CID 69469183

IUPAC(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol
SMILESCc1conc1C#C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22N6O4/c1-11-8-29-25-13(11)6-7-14-16(27)17(28)20(30-14)26-10-23-15-18(21-9-22-19(15)26)24-12-4-2-3-5-12/h8-10,12,14,16-17,20,27-28H,2-5H2,1H3,(H,21,22,24)/t14-,16-,17-,20-/m1/s1
InChIKeyZSGLTKFCVWEGQV-WVSUBDOOSA-N
MW410.43 g/mol
LogP1.15
Rot. Bonds3

About (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol (PubChem CID 69469183) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol
PubChem CID69469183
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol
SMILESCc1conc1C#C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22N6O4/c1-11-8-29-25-13(11)6-7-14-16(27)17(28)20(30-14)26-10-23-15-18(21-9-22-19(15)26)24-12-4-2-3-5-12/h8-10,12,14,16-17,20,27-28H,2-5H2,1H3,(H,21,22,24)/t14-,16-,17-,20-/m1/s1
InChIKeyZSGLTKFCVWEGQV-WVSUBDOOSA-N
XLogP1.15
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol with MolForge

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Related Compounds

(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)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87846596
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(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
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
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-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
(2R,3R,4S,5R)-4-amino-2-[6-(cyclopentylamino)purin-9-yl]-5-methyloxolan-3-ol
CID 175676425
(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol
CID 141279232
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol
CID 69469319
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 53390268

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol is Cc1conc1C#C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol?
The InChIKey is ZSGLTKFCVWEGQV-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-11-8-29-25-13(11)6-7-14-16(27)17(28)20(30-14)26-10-23-15-18(21-9-22-19(15)26)24-12-4-2-3-5-12/h8-10,12,14,16-17,20,27-28H,2-5H2,1H3,(H,21,22,24)/t14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol has a molecular weight of 410.43 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol is sourced from PubChem (CID 69469183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).