(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol

C17H17ClN4O2S — CID 135318312

IUPAC(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](Sc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17ClN4O2S/c18-9-1-3-10(4-2-9)25-13-7-12(14(23)15(13)24)22-6-5-11-16(19)20-8-21-17(11)22/h1-6,8,12-15,23-24H,7H2,(H2,19,20,21)/t12-,13+,14+,15-/m1/s1
InChIKeyMHLOCKTYXIORPC-CBBWQLFWSA-N
MW376.87 g/mol
LogP2.49
Rot. Bonds3

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

(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol (PubChem CID 135318312) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol
PubChem CID135318312
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](Sc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17ClN4O2S/c18-9-1-3-10(4-2-9)25-13-7-12(14(23)15(13)24)22-6-5-11-16(19)20-8-21-17(11)22/h1-6,8,12-15,23-24H,7H2,(H2,19,20,21)/t12-,13+,14+,15-/m1/s1
InChIKeyMHLOCKTYXIORPC-CBBWQLFWSA-N
XLogP2.49
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol (CID 135318312) is (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](Sc2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol?
The InChIKey is MHLOCKTYXIORPC-CBBWQLFWSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c18-9-1-3-10(4-2-9)25-13-7-12(14(23)15(13)24)22-6-5-11-16(19)20-8-21-17(11)22/h1-6,8,12-15,23-24H,7H2,(H2,19,20,21)/t12-,13+,14+,15-/m1/s1.
What are the key properties of (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol?
(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol has a molecular weight of 376.87 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol is sourced from PubChem (CID 135318312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).