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

C24H25ClN6O4S — CID 91274810

IUPAC(2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](CSc2cc(-c3ccccc3Cl)no2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C24H25ClN6O4S/c25-15-8-4-3-7-14(15)16-9-18(35-30-16)36-10-17-20(32)21(33)24(34-17)31-12-28-19-22(26-11-27-23(19)31)29-13-5-1-2-6-13/h3-4,7-9,11-13,17,20-21,24,32-33H,1-2,5-6,10H2,(H,26,27,29)/t17-,20+,21+,24+/m0/s1
InChIKeyUJCZBBZGYFRPLY-FCIXZNIRSA-N
MW529.02 g/mol
LogP3.90
Rot. Bonds7

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

(2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 91274810) has the molecular formula C24H25ClN6O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID91274810
Molecular FormulaC24H25ClN6O4S
Molecular Weight529.02 g/mol
Exact Mass528.13
IUPAC Name(2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](CSc2cc(-c3ccccc3Cl)no2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C24H25ClN6O4S/c25-15-8-4-3-7-14(15)16-9-18(35-30-16)36-10-17-20(32)21(33)24(34-17)31-12-28-19-22(26-11-27-23(19)31)29-13-5-1-2-6-13/h3-4,7-9,11-13,17,20-21,24,32-33H,1-2,5-6,10H2,(H,26,27,29)/t17-,20+,21+,24+/m0/s1
InChIKeyUJCZBBZGYFRPLY-FCIXZNIRSA-N
XLogP3.90
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
(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
(2S,3S,4R,5R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 44582723
(2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol
CID 66696785
[(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
(2R,3R,4R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-phenylethenyl)oxolane-3,4-diol
CID 69466504
(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,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol (CID 91274810) is (2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@H](CSc2cc(-c3ccccc3Cl)no2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21.
What is the InChIKey of (2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is UJCZBBZGYFRPLY-FCIXZNIRSA-N. The full InChI is InChI=1S/C24H25ClN6O4S/c25-15-8-4-3-7-14(15)16-9-18(35-30-16)36-10-17-20(32)21(33)24(34-17)31-12-28-19-22(26-11-27-23(19)31)29-13-5-1-2-6-13/h3-4,7-9,11-13,17,20-21,24,32-33H,1-2,5-6,10H2,(H,26,27,29)/t17-,20+,21+,24+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 529.02 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 91274810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).