(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H27N5O4S — CID 59034970

IUPAC(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCSc1nc(N(C)C2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C18H27N5O4S/c1-22(10-6-4-3-5-7-10)15-12-16(21-18(20-15)28-2)23(9-19-12)17-14(26)13(25)11(8-24)27-17/h9-11,13-14,17,24-26H,3-8H2,1-2H3/t11-,13-,14-,17-/m1/s1
InChIKeyNYSSFAHJRYXLQK-LSCFUAHRSA-N
MW409.51 g/mol
LogP0.93
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59034970) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID59034970
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCSc1nc(N(C)C2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C18H27N5O4S/c1-22(10-6-4-3-5-7-10)15-12-16(21-18(20-15)28-2)23(9-19-12)17-14(26)13(25)11(8-24)27-17/h9-11,13-14,17,24-26H,3-8H2,1-2H3/t11-,13-,14-,17-/m1/s1
InChIKeyNYSSFAHJRYXLQK-LSCFUAHRSA-N
XLogP0.93
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126713686
N-cyclohexyl-N-methyl-9-(5-methyloxolan-2-yl)-2-methylsulfanylpurin-6-amine
CID 142808637
(3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 131844012
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]urea
CID 175601056
(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbutylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 66721798
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol
CID 166485144
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-3-methylbut-2-enyl)amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 175881739
(2R,5R)-2-(hydroxymethyl)-5-[6-[[(Z)-4-hydroxy-3-methylbut-2-enyl]amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 133126587
[2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 158594148

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 59034970) is (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CSc1nc(N(C)C2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NYSSFAHJRYXLQK-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-22(10-6-4-3-5-7-10)15-12-16(21-18(20-15)28-2)23(9-19-12)17-14(26)13(25)11(8-24)27-17/h9-11,13-14,17,24-26H,3-8H2,1-2H3/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 409.51 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59034970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).