9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine

C18H21N5O2S — CID 142801900

IUPAC9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine
SMILESCOc1ccc(CSCC2CCC(n3cnc4c(N)ncnc43)O2)cc1
InChIInChI=1S/C18H21N5O2S/c1-24-13-4-2-12(3-5-13)8-26-9-14-6-7-15(25-14)23-11-22-16-17(19)20-10-21-18(16)23/h2-5,10-11,14-15H,6-9H2,1H3,(H2,19,20,21)
InChIKeyYHDGZWHASYXWCW-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.03
Rot. Bonds6

About 9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine

9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine (PubChem CID 142801900) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine
PubChem CID142801900
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine
SMILESCOc1ccc(CSCC2CCC(n3cnc4c(N)ncnc43)O2)cc1
InChIInChI=1S/C18H21N5O2S/c1-24-13-4-2-12(3-5-13)8-26-9-14-6-7-15(25-14)23-11-22-16-17(19)20-10-21-18(16)23/h2-5,10-11,14-15H,6-9H2,1H3,(H2,19,20,21)
InChIKeyYHDGZWHASYXWCW-UHFFFAOYSA-N
XLogP3.03
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid
CID 155077532
(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
CID 70006116
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 172576938
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
N'-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 123204035
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea
CID 142299425
9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
CID 163488341
[5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite
CID 144900626

Frequently Asked Questions

What is the IUPAC name of 9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine?
The IUPAC name of 9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine (CID 142801900) is 9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine is COc1ccc(CSCC2CCC(n3cnc4c(N)ncnc43)O2)cc1.
What is the InChIKey of 9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine?
The InChIKey is YHDGZWHASYXWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-24-13-4-2-12(3-5-13)8-26-9-14-6-7-15(25-14)23-11-22-16-17(19)20-10-21-18(16)23/h2-5,10-11,14-15H,6-9H2,1H3,(H2,19,20,21).
What are the key properties of 9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine?
9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine has a molecular weight of 371.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 142801900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).