[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate

C15H22N6O5S2 — CID 72699755

IUPAC[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate
SMILESCSSCCC(N)C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C15H22N6O5S2/c1-27-28-3-2-7(16)15(24)26-11-10(23)8(4-22)25-14(11)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2,17,18,19)/t7?,8-,10-,11-,14-/m1/s1
InChIKeyPLASWLQDMAJVJM-HVMNINKTSA-N
MW430.51 g/mol
LogP-0.70
Rot. Bonds8

About [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate (PubChem CID 72699755) has the molecular formula C15H22N6O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate
PubChem CID72699755
Molecular FormulaC15H22N6O5S2
Molecular Weight430.51 g/mol
Exact Mass430.11
IUPAC Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate
SMILESCSSCCC(N)C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C15H22N6O5S2/c1-27-28-3-2-7(16)15(24)26-11-10(23)8(4-22)25-14(11)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2,17,18,19)/t7?,8-,10-,11-,14-/m1/s1
InChIKeyPLASWLQDMAJVJM-HVMNINKTSA-N
XLogP-0.70
TPSA171.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-methylsulfanylbutanoate
CID 118074087
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate
CID 118074032
(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
2-amino-4-ethylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174538139
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 56977453
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(1-methoxyethoxy)oxolan-3-ol
CID 67529570
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate (CID 72699755) is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate is CSSCCC(N)C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate?
The InChIKey is PLASWLQDMAJVJM-HVMNINKTSA-N. The full InChI is InChI=1S/C15H22N6O5S2/c1-27-28-3-2-7(16)15(24)26-11-10(23)8(4-22)25-14(11)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2,17,18,19)/t7?,8-,10-,11-,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate?
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate has a molecular weight of 430.51 g/mol, XLogP of -0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate is sourced from PubChem (CID 72699755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).