(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol

C23H30FN5O3 — CID 69469319

IUPAC(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CC#CC2CCCCC2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C23H30FN5O3/c24-16-10-4-1-6-14(16)7-5-11-17-19(30)20(31)23(32-17)29-13-27-18-21(25-12-26-22(18)29)28-15-8-2-3-9-15/h12-17,19-20,23,30-31H,1-4,6,8-11H2,(H,25,26,28)/t14?,16?,17-,19-,20-,23-/m1/s1
InChIKeyIYLQODSXLHNYAY-DNEBCRIASA-N
MW443.52 g/mol
LogP2.72
Rot. Bonds4

About (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol (PubChem CID 69469319) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol
PubChem CID69469319
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CC#CC2CCCCC2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C23H30FN5O3/c24-16-10-4-1-6-14(16)7-5-11-17-19(30)20(31)23(32-17)29-13-27-18-21(25-12-26-22(18)29)28-15-8-2-3-9-15/h12-17,19-20,23,30-31H,1-4,6,8-11H2,(H,25,26,28)/t14?,16?,17-,19-,20-,23-/m1/s1
InChIKeyIYLQODSXLHNYAY-DNEBCRIASA-N
XLogP2.72
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.72
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,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-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
(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,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 53390268
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[[hydroperoxy(hydroxy)amino]oxymethyl]oxolane-3,4-diol
CID 88892627
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507
(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87846596
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 162470644
(2R,3R,4S,5R)-4-amino-2-[6-(cyclopentylamino)purin-9-yl]-5-methyloxolan-3-ol
CID 175676425

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol (CID 69469319) is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CC#CC2CCCCC2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol?
The InChIKey is IYLQODSXLHNYAY-DNEBCRIASA-N. The full InChI is InChI=1S/C23H30FN5O3/c24-16-10-4-1-6-14(16)7-5-11-17-19(30)20(31)23(32-17)29-13-27-18-21(25-12-26-22(18)29)28-15-8-2-3-9-15/h12-17,19-20,23,30-31H,1-4,6,8-11H2,(H,25,26,28)/t14?,16?,17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol has a molecular weight of 443.52 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[3-(2-fluorocyclohexyl)prop-2-ynyl]oxolane-3,4-diol is sourced from PubChem (CID 69469319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).