(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol

C17H18ClN5O2S — CID 52942687

IUPAC(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIInChI=1S/C17H18ClN5O2S/c18-11-3-1-2-10(4-11)5-19-16-14-17(21-8-20-16)23(9-22-14)6-13-15(25)12(24)7-26-13/h1-4,8-9,12-13,15,24-25H,5-7H2,(H,19,20,21)/t12-,13+,15-/m1/s1
InChIKeyPGSCDFSNYWIMII-VNHYZAJKSA-N
MW391.88 g/mol
LogP1.93
Rot. Bonds5

About (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol

(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol (PubChem CID 52942687) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol
PubChem CID52942687
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIInChI=1S/C17H18ClN5O2S/c18-11-3-1-2-10(4-11)5-19-16-14-17(21-8-20-16)23(9-22-14)6-13-15(25)12(24)7-26-13/h1-4,8-9,12-13,15,24-25H,5-7H2,(H,19,20,21)/t12-,13+,15-/m1/s1
InChIKeyPGSCDFSNYWIMII-VNHYZAJKSA-N
XLogP1.93
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol (CID 52942687) is (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)ncnc21.
What is the InChIKey of (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol?
The InChIKey is PGSCDFSNYWIMII-VNHYZAJKSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c18-11-3-1-2-10(4-11)5-19-16-14-17(21-8-20-16)23(9-22-14)6-13-15(25)12(24)7-26-13/h1-4,8-9,12-13,15,24-25H,5-7H2,(H,19,20,21)/t12-,13+,15-/m1/s1.
What are the key properties of (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol?
(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol has a molecular weight of 391.88 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol is sourced from PubChem (CID 52942687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).