(2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid

C15H20N6O3S — CID 163532900

IUPAC(2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid
SMILESNc1ncnc2c1ncn2[C@H]1CCC2(CC2SCC[C@H](N)C(=O)O)O1
InChIInChI=1S/C15H20N6O3S/c16-8(14(22)23)2-4-25-9-5-15(9)3-1-10(24-15)21-7-20-11-12(17)18-6-19-13(11)21/h6-10H,1-5,16H2,(H,22,23)(H2,17,18,19)/t8-,9?,10+,15?/m0/s1
InChIKeyDUMUYSGIDWCRCO-HFXIDOFESA-N
MW364.43 g/mol
LogP0.76
Rot. Bonds6

About (2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid

(2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid (PubChem CID 163532900) has the molecular formula C15H20N6O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid
PubChem CID163532900
Molecular FormulaC15H20N6O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC Name(2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid
SMILESNc1ncnc2c1ncn2[C@H]1CCC2(CC2SCC[C@H](N)C(=O)O)O1
InChIInChI=1S/C15H20N6O3S/c16-8(14(22)23)2-4-25-9-5-15(9)3-1-10(24-15)21-7-20-11-12(17)18-6-19-13(11)21/h6-10H,1-5,16H2,(H,22,23)(H2,17,18,19)/t8-,9?,10+,15?/m0/s1
InChIKeyDUMUYSGIDWCRCO-HFXIDOFESA-N
XLogP0.76
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 54173585
(2R,5S,9S)-2-(6-aminopurin-9-yl)-1-oxaspiro[4.4]nonan-9-ol
CID 11737444
[(2R,5R)-5-(6-aminopurin-9-yl)-2-methoxyoxolan-2-yl]methanol
CID 67785258
(2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid
CID 5326531
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 68666389
2-amino-4-ethylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174538139
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid
CID 175102931
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-4-sulfanylbutanoic acid
CID 175503671
[5-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxolan-3-yl]methanol
CID 11630346
(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 144664797
CID 174755300
CID 174755300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid (CID 163532900) is (2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid is Nc1ncnc2c1ncn2[C@H]1CCC2(CC2SCC[C@H](N)C(=O)O)O1.
What is the InChIKey of (2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid?
The InChIKey is DUMUYSGIDWCRCO-HFXIDOFESA-N. The full InChI is InChI=1S/C15H20N6O3S/c16-8(14(22)23)2-4-25-9-5-15(9)3-1-10(24-15)21-7-20-11-12(17)18-6-19-13(11)21/h6-10H,1-5,16H2,(H,22,23)(H2,17,18,19)/t8-,9?,10+,15?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid?
(2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid has a molecular weight of 364.43 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 163532900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).