(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol

C20H21N5O2S — CID 166632843

IUPAC(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3scnc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21N5O2S/c21-19-13-5-6-25(20(13)23-9-22-19)15-8-12(17(26)18(15)27)3-1-11-2-4-16-14(7-11)24-10-28-16/h2,4-7,9-10,12,15,17-18,26-27H,1,3,8H2,(H2,21,22,23)/t12-,15+,17+,18-/m0/s1
InChIKeyNWAGNGFMEFXDOQ-XFHKCVFHSA-N
MW395.49 g/mol
LogP2.54
Rot. Bonds4

About (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol (PubChem CID 166632843) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol
PubChem CID166632843
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3scnc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21N5O2S/c21-19-13-5-6-25(20(13)23-9-22-19)15-8-12(17(26)18(15)27)3-1-11-2-4-16-14(7-11)24-10-28-16/h2,4-7,9-10,12,15,17-18,26-27H,1,3,8H2,(H2,21,22,23)/t12-,15+,17+,18-/m0/s1
InChIKeyNWAGNGFMEFXDOQ-XFHKCVFHSA-N
XLogP2.54
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol (CID 166632843) is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3scnc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol?
The InChIKey is NWAGNGFMEFXDOQ-XFHKCVFHSA-N. The full InChI is InChI=1S/C20H21N5O2S/c21-19-13-5-6-25(20(13)23-9-22-19)15-8-12(17(26)18(15)27)3-1-11-2-4-16-14(7-11)24-10-28-16/h2,4-7,9-10,12,15,17-18,26-27H,1,3,8H2,(H2,21,22,23)/t12-,15+,17+,18-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol has a molecular weight of 395.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 166632843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).