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

C19H20N6O3S — CID 69466843

IUPAC(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](C#Cc2nccs2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C19H20N6O3S/c26-15-12(5-6-13-20-7-8-29-13)28-19(16(15)27)25-10-23-14-17(21-9-22-18(14)25)24-11-3-1-2-4-11/h7-12,15-16,19,26-27H,1-4H2,(H,21,22,24)/t12-,15-,16-,19-/m1/s1
InChIKeyXCYDCYFYNDDUGO-BGIGGGFGSA-N
MW412.48 g/mol
LogP1.31
Rot. Bonds3

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

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol (PubChem CID 69466843) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol
PubChem CID69466843
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](C#Cc2nccs2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C19H20N6O3S/c26-15-12(5-6-13-20-7-8-29-13)28-19(16(15)27)25-10-23-14-17(21-9-22-18(14)25)24-11-3-1-2-4-11/h7-12,15-16,19,26-27H,1-4H2,(H,21,22,24)/t12-,15-,16-,19-/m1/s1
InChIKeyXCYDCYFYNDDUGO-BGIGGGFGSA-N
XLogP1.31
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-(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,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,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[[hydroperoxy(hydroxy)amino]oxymethyl]oxolane-3,4-diol
CID 88892627

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol (CID 69466843) is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](C#Cc2nccs2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol?
The InChIKey is XCYDCYFYNDDUGO-BGIGGGFGSA-N. The full InChI is InChI=1S/C19H20N6O3S/c26-15-12(5-6-13-20-7-8-29-13)28-19(16(15)27)25-10-23-14-17(21-9-22-18(14)25)24-11-3-1-2-4-11/h7-12,15-16,19,26-27H,1-4H2,(H,21,22,24)/t12-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol has a molecular weight of 412.48 g/mol, XLogP of 1.31, 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-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol is sourced from PubChem (CID 69466843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).