4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol

C15H23N5O7S — CID 166485144

IUPAC4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol
SMILESCSc1nc(NCC(O)C(O)CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H23N5O7S/c1-28-15-18-12(16-2-6(23)7(24)3-21)9-13(19-15)20(5-17-9)14-11(26)10(25)8(4-22)27-14/h5-8,10-11,14,21-26H,2-4H2,1H3,(H,16,18,19)/t6?,7?,8-,10-,11-,14-/m1/s1
InChIKeyCHOXQYKMXZHMTC-LWCRYBRRSA-N
MW417.44 g/mol
LogP-2.71
Rot. Bonds8

About 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol

4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol (PubChem CID 166485144) has the molecular formula C15H23N5O7S and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol.

Molecular Properties

Compound Name4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol
PubChem CID166485144
Molecular FormulaC15H23N5O7S
Molecular Weight417.44 g/mol
Exact Mass417.13
IUPAC Name4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol
SMILESCSc1nc(NCC(O)C(O)CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H23N5O7S/c1-28-15-18-12(16-2-6(23)7(24)3-21)9-13(19-15)20(5-17-9)14-11(26)10(25)8(4-22)27-14/h5-8,10-11,14,21-26H,2-4H2,1H3,(H,16,18,19)/t6?,7?,8-,10-,11-,14-/m1/s1
InChIKeyCHOXQYKMXZHMTC-LWCRYBRRSA-N
XLogP-2.71
TPSA186.24 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500417.44
LogP ≤ 5-2.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol with MolForge

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Related Compounds

(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
(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
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]urea
CID 175601056
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
(2R,5R)-2-(hydroxymethyl)-5-[6-[[(Z)-4-hydroxy-3-methylbut-2-enyl]amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 133126587
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(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
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 10252303
(3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875737
(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034970
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
CID 124583895

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol?
The IUPAC name of 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) is 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol.
What is the SMILES notation for 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol?
The canonical SMILES for 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol is CSc1nc(NCC(O)C(O)CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol?
The InChIKey is CHOXQYKMXZHMTC-LWCRYBRRSA-N. The full InChI is InChI=1S/C15H23N5O7S/c1-28-15-18-12(16-2-6(23)7(24)3-21)9-13(19-15)20(5-17-9)14-11(26)10(25)8(4-22)27-14/h5-8,10-11,14,21-26H,2-4H2,1H3,(H,16,18,19)/t6?,7?,8-,10-,11-,14-/m1/s1.
What are the key properties of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol?
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol has a molecular weight of 417.44 g/mol, XLogP of -2.71, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol is sourced from PubChem (CID 166485144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).