(2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol

C14H20N6O2S — CID 127048326

IUPAC(2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol
SMILESNc1ncnc2c1nc(N1CCCCC1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIInChI=1S/C14H20N6O2S/c15-11-9-12(17-7-16-11)20(13-10(22)8(21)6-23-13)14(18-9)19-4-2-1-3-5-19/h7-8,10,13,21-22H,1-6H2,(H2,15,16,17)/t8-,10-,13-/m1/s1
InChIKeyPEVRFFGNXWTQLO-ZDSQKVDBSA-N
MW336.42 g/mol
LogP0.37
Rot. Bonds2

About (2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol

(2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol (PubChem CID 127048326) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol
PubChem CID127048326
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name(2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol
SMILESNc1ncnc2c1nc(N1CCCCC1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIInChI=1S/C14H20N6O2S/c15-11-9-12(17-7-16-11)20(13-10(22)8(21)6-23-13)14(18-9)19-4-2-1-3-5-19/h7-8,10,13,21-22H,1-6H2,(H2,15,16,17)/t8-,10-,13-/m1/s1
InChIKeyPEVRFFGNXWTQLO-ZDSQKVDBSA-N
XLogP0.37
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol (CID 127048326) is (2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol is Nc1ncnc2c1nc(N1CCCCC1)n2[C@@H]1SC[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol?
The InChIKey is PEVRFFGNXWTQLO-ZDSQKVDBSA-N. The full InChI is InChI=1S/C14H20N6O2S/c15-11-9-12(17-7-16-11)20(13-10(22)8(21)6-23-13)14(18-9)19-4-2-1-3-5-19/h7-8,10,13,21-22H,1-6H2,(H2,15,16,17)/t8-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol?
(2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol has a molecular weight of 336.42 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol is sourced from PubChem (CID 127048326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).