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

C24H32FN5O3S — CID 10413246

IUPAC(2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
SMILESCCCCC(CC)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSc2ccccc2F)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H32FN5O3S/c1-3-5-8-15(4-2)11-26-22-19-23(28-13-27-22)30(14-29-19)24-21(32)20(31)17(33-24)12-34-18-10-7-6-9-16(18)25/h6-7,9-10,13-15,17,20-21,24,31-32H,3-5,8,11-12H2,1-2H3,(H,26,27,28)/t15?,17-,20-,21-,24-/m1/s1
InChIKeyKDONNTVJWCFQHP-IFCMKCPTSA-N
MW489.62 g/mol
LogP4.01
Rot. Bonds11

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

(2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol (PubChem CID 10413246) has the molecular formula C24H32FN5O3S and a molecular weight of 489.62 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
PubChem CID10413246
Molecular FormulaC24H32FN5O3S
Molecular Weight489.62 g/mol
Exact Mass489.22
IUPAC Name(2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
SMILESCCCCC(CC)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSc2ccccc2F)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H32FN5O3S/c1-3-5-8-15(4-2)11-26-22-19-23(28-13-27-22)30(14-29-19)24-21(32)20(31)17(33-24)12-34-18-10-7-6-9-16(18)25/h6-7,9-10,13-15,17,20-21,24,31-32H,3-5,8,11-12H2,1-2H3,(H,26,27,28)/t15?,17-,20-,21-,24-/m1/s1
InChIKeyKDONNTVJWCFQHP-IFCMKCPTSA-N
XLogP4.01
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 59738112
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
2-[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296187
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
(2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754968
(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10046077
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol (CID 10413246) is (2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol is CCCCC(CC)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSc2ccccc2F)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The InChIKey is KDONNTVJWCFQHP-IFCMKCPTSA-N. The full InChI is InChI=1S/C24H32FN5O3S/c1-3-5-8-15(4-2)11-26-22-19-23(28-13-27-22)30(14-29-19)24-21(32)20(31)17(33-24)12-34-18-10-7-6-9-16(18)25/h6-7,9-10,13-15,17,20-21,24,31-32H,3-5,8,11-12H2,1-2H3,(H,26,27,28)/t15?,17-,20-,21-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol has a molecular weight of 489.62 g/mol, XLogP of 4.01, 11 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-(2-ethylhexylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 10413246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).