(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol

C18H21N5O4S — CID 70006116

IUPAC(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
SMILESCOc1ccc(CSC[C@@H]2OC(n3cnc4c(N)ncnc43)C(O)C2O)cc1
InChIInChI=1S/C18H21N5O4S/c1-26-11-4-2-10(3-5-11)6-28-7-12-14(24)15(25)18(27-12)23-9-22-13-16(19)20-8-21-17(13)23/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21)/t12-,14?,15?,18?/m0/s1
InChIKeyHHQZUTODSUYLKZ-VOZVFBJVSA-N
MW403.46 g/mol
LogP0.97
Rot. Bonds6

About (5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol

(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol (PubChem CID 70006116) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is (5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
PubChem CID70006116
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
SMILESCOc1ccc(CSC[C@@H]2OC(n3cnc4c(N)ncnc43)C(O)C2O)cc1
InChIInChI=1S/C18H21N5O4S/c1-26-11-4-2-10(3-5-11)6-28-7-12-14(24)15(25)18(27-12)23-9-22-13-16(19)20-8-21-17(13)23/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21)/t12-,14?,15?,18?/m0/s1
InChIKeyHHQZUTODSUYLKZ-VOZVFBJVSA-N
XLogP0.97
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol
CID 70869261
9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine
CID 142801900
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]benzoic acid
CID 164628824
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 58159422
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol
CID 155315103
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol
CID 67733104

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol?
The IUPAC name of (5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol (CID 70006116) is (5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol?
The canonical SMILES for (5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol is COc1ccc(CSC[C@@H]2OC(n3cnc4c(N)ncnc43)C(O)C2O)cc1.
What is the InChIKey of (5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol?
The InChIKey is HHQZUTODSUYLKZ-VOZVFBJVSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-26-11-4-2-10(3-5-11)6-28-7-12-14(24)15(25)18(27-12)23-9-22-13-16(19)20-8-21-17(13)23/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21)/t12-,14?,15?,18?/m0/s1.
What are the key properties of (5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol?
(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol has a molecular weight of 403.46 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 70006116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).