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

C17H18ClN5O2S — CID 75968365

IUPAC2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol
SMILESOC1CSC(Cn2cnc3c(NCc4cccc(Cl)c4)ncnc32)C1O
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)
InChIKeyPGSCDFSNYWIMII-UHFFFAOYSA-N
MW391.88 g/mol
LogP1.93
Rot. Bonds5

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

2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol (PubChem CID 75968365) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol.

Molecular Properties

Compound Name2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol
PubChem CID75968365
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol
SMILESOC1CSC(Cn2cnc3c(NCc4cccc(Cl)c4)ncnc32)C1O
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)
InChIKeyPGSCDFSNYWIMII-UHFFFAOYSA-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

Analyze 2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol with MolForge

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Related Compounds

(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 146364882
(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 46844310
(2R,3S,4R)-2-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 174006318
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 580397
(2S,3R,4S)-2-[8-[(3-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
CID 130226593
3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 25002986
[3-[[(9-methylpurin-6-yl)amino]methyl]phenyl]methanol
CID 154735606
(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 45272391
4-N-[(3-chlorophenyl)methyl]-6-N,5-diethylpyrimidine-4,6-diamine
CID 80833431
(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol
CID 170736205
N-benzyl-9-prop-2-enylpurin-6-amine
CID 1258251

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol?
The IUPAC name of 2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol (CID 75968365) is 2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol.
What is the SMILES notation for 2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol?
The canonical SMILES for 2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol is OC1CSC(Cn2cnc3c(NCc4cccc(Cl)c4)ncnc32)C1O.
What is the InChIKey of 2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol?
The InChIKey is PGSCDFSNYWIMII-UHFFFAOYSA-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).
What are the key properties of 2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol?
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 2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol is sourced from PubChem (CID 75968365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).