(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol

C21H24FN5O3S — CID 44582654

IUPAC(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C21H24FN5O3S/c22-13-7-3-4-8-15(13)31-9-14-17(28)18(29)21(30-14)27-11-25-16-19(23-10-24-20(16)27)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,28-29H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21-/m1/s1
InChIKeySKEFGDREBIAUKI-HAXDFEGKSA-N
MW445.52 g/mol
LogP2.73
Rot. Bonds6

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

(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol (PubChem CID 44582654) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
PubChem CID44582654
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C21H24FN5O3S/c22-13-7-3-4-8-15(13)31-9-14-17(28)18(29)21(30-14)27-11-25-16-19(23-10-24-20(16)27)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,28-29H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21-/m1/s1
InChIKeySKEFGDREBIAUKI-HAXDFEGKSA-N
XLogP2.73
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Gs-9667
CID 11561692
(2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol
CID 164885960
6-Benzylthioinosine
CID 95263
(2R,3R,4S,5R)-2-(6-amino-2-(benzylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 15571954
(2R,3R,4S,5R)-2-(6-Amino-8-thiophen-2-yl-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 10066396
N-[5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-methyl-tetrahydro-furan-3-yl]-4-thiophen-2-yl-butyramide
CID 10322498
(3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876290
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877071
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877135
1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea
CID 70678103
(2R,3R,4S,5R)-2-(6-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6477178
6Qny4326HD
CID 9806398

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol (CID 44582654) is (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The InChIKey is SKEFGDREBIAUKI-HAXDFEGKSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c22-13-7-3-4-8-15(13)31-9-14-17(28)18(29)21(30-14)27-11-25-16-19(23-10-24-20(16)27)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,28-29H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol has a molecular weight of 445.52 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 44582654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).