2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol

C16H23N5O4S — CID 131637359

IUPAC2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
SMILES[2H]C([2H])([2H])C(=CCNc1nc(SC)nc2c1ncn2C1OC(CO)C(O)C1O)C([2H])([2H])[2H]
InChIInChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/i1D3,2D3
InChIKeyVZQXUWKZDSEQRR-WFGJKAKNSA-N
MW387.49 g/mol
LogP0.54
Rot. Bonds8

About 2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol

2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 131637359) has the molecular formula C16H23N5O4S and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID131637359
Molecular FormulaC16H23N5O4S
Molecular Weight387.49 g/mol
Exact Mass387.18
IUPAC Name2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
SMILES[2H]C([2H])([2H])C(=CCNc1nc(SC)nc2c1ncn2C1OC(CO)C(O)C1O)C([2H])([2H])[2H]
InChIInChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/i1D3,2D3
InChIKeyVZQXUWKZDSEQRR-WFGJKAKNSA-N
XLogP0.54
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(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,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
(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
[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-[(1-hydroxy-3-methylbut-2-enyl)amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 175881739
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
CID 169447793
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 10252303
(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
CID 7059623
(2S,3R)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 54080181
(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
CID 169447794

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 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) is 2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol is [2H]C([2H])([2H])C(=CCNc1nc(SC)nc2c1ncn2C1OC(CO)C(O)C1O)C([2H])([2H])[2H].
What is the InChIKey of 2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is VZQXUWKZDSEQRR-WFGJKAKNSA-N. The full InChI is InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/i1D3,2D3.
What are the key properties of 2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 387.49 g/mol, XLogP of 0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 131637359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).