6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid

C17H25N5O5S — CID 164771340

IUPAC6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid
SMILESCSC[C@H]1O[C@@H](n2cnc3c(NCCCCCC(=O)O)ncnc32)C(O)C1O
InChIInChI=1S/C17H25N5O5S/c1-28-7-10-13(25)14(26)17(27-10)22-9-21-12-15(19-8-20-16(12)22)18-6-4-2-3-5-11(23)24/h8-10,13-14,17,25-26H,2-7H2,1H3,(H,23,24)(H,18,19,20)/t10-,13?,14?,17-/m1/s1
InChIKeyBGQIXPXEWYONKB-PLXTWVAHSA-N
MW411.48 g/mol
LogP0.87
Rot. Bonds10

About 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid

6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid (PubChem CID 164771340) has the molecular formula C17H25N5O5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid
PubChem CID164771340
Molecular FormulaC17H25N5O5S
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC Name6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid
SMILESCSC[C@H]1O[C@@H](n2cnc3c(NCCCCCC(=O)O)ncnc32)C(O)C1O
InChIInChI=1S/C17H25N5O5S/c1-28-7-10-13(25)14(26)17(27-10)22-9-21-12-15(19-8-20-16(12)22)18-6-4-2-3-5-11(23)24/h8-10,13-14,17,25-26H,2-7H2,1H3,(H,23,24)(H,18,19,20)/t10-,13?,14?,17-/m1/s1
InChIKeyBGQIXPXEWYONKB-PLXTWVAHSA-N
XLogP0.87
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid with MolForge

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Related Compounds

10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one
CID 164976559
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one
CID 58332700
2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 59738112
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
2-aminooxy-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butyl]acetamide
CID 10835429
[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272

Frequently Asked Questions

What is the IUPAC name of 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid?
The IUPAC name of 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid (CID 164771340) is 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid is CSC[C@H]1O[C@@H](n2cnc3c(NCCCCCC(=O)O)ncnc32)C(O)C1O.
What is the InChIKey of 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid?
The InChIKey is BGQIXPXEWYONKB-PLXTWVAHSA-N. The full InChI is InChI=1S/C17H25N5O5S/c1-28-7-10-13(25)14(26)17(27-10)22-9-21-12-15(19-8-20-16(12)22)18-6-4-2-3-5-11(23)24/h8-10,13-14,17,25-26H,2-7H2,1H3,(H,23,24)(H,18,19,20)/t10-,13?,14?,17-/m1/s1.
What are the key properties of 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid?
6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid has a molecular weight of 411.48 g/mol, XLogP of 0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid is sourced from PubChem (CID 164771340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).