(2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H23N5O4S — CID 126713686

IUPAC(2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCN(c1ccccc1)c1nc(SC)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N5O4S/c1-3-23(11-7-5-4-6-8-11)16-13-17(22-19(21-16)29-2)24(10-20-13)18-15(27)14(26)12(9-25)28-18/h4-8,10,12,14-15,18,25-27H,3,9H2,1-2H3/t12-,14-,15-,18-/m1/s1
InChIKeyVMBMKQAAQHTDPZ-SCFUHWHPSA-N
MW417.49 g/mol
LogP1.32
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 126713686) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID126713686
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name(2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCN(c1ccccc1)c1nc(SC)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N5O4S/c1-3-23(11-7-5-4-6-8-11)16-13-17(22-19(21-16)29-2)24(10-20-13)18-15(27)14(26)12(9-25)28-18/h4-8,10,12,14-15,18,25-27H,3,9H2,1-2H3/t12-,14-,15-,18-/m1/s1
InChIKeyVMBMKQAAQHTDPZ-SCFUHWHPSA-N
XLogP1.32
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034970
(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
(3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 131844012
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]urea
CID 175601056
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 10252303
(2R,5R)-2-(hydroxymethyl)-5-[6-[[(Z)-4-hydroxy-3-methylbut-2-enyl]amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 133126587
(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
2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
CID 131637359

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 126713686) is (2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCN(c1ccccc1)c1nc(SC)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VMBMKQAAQHTDPZ-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-3-23(11-7-5-4-6-8-11)16-13-17(22-19(21-16)29-2)24(10-20-13)18-15(27)14(26)12(9-25)28-18/h4-8,10,12,14-15,18,25-27H,3,9H2,1-2H3/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 417.49 g/mol, XLogP of 1.32, 6 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-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 126713686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).