(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

C21H24N6O5S — CID 23250930

IUPAC(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILESN[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O)C(=O)O
InChIInChI=1S/C21H24N6O5S/c22-13(21(30)31)6-7-33-9-15-14(28)8-16(32-15)27-11-25-17-18(23-10-24-19(17)27)26-20(29)12-4-2-1-3-5-12/h1-5,10-11,13-16,28H,6-9,22H2,(H,30,31)(H,23,24,26,29)/t13-,14-,15+,16+/m0/s1
InChIKeyWXEORCYEUUOGDH-CAOSSQGBSA-N
MW472.53 g/mol
LogP1.26
Rot. Bonds9

About (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 23250930) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
PubChem CID23250930
Molecular FormulaC21H24N6O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC Name(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILESN[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O)C(=O)O
InChIInChI=1S/C21H24N6O5S/c22-13(21(30)31)6-7-33-9-15-14(28)8-16(32-15)27-11-25-17-18(23-10-24-19(17)27)26-20(29)12-4-2-1-3-5-12/h1-5,10-11,13-16,28H,6-9,22H2,(H,30,31)(H,23,24,26,29)/t13-,14-,15+,16+/m0/s1
InChIKeyWXEORCYEUUOGDH-CAOSSQGBSA-N
XLogP1.26
TPSA165.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 166430198
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(2R,3R,4S,5R)-3-deuterio-5-[deuterio(hydroxy)(113C)methyl]-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl]benzamide
CID 119080291
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90477184
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 23250930) is (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is WXEORCYEUUOGDH-CAOSSQGBSA-N. The full InChI is InChI=1S/C21H24N6O5S/c22-13(21(30)31)6-7-33-9-15-14(28)8-16(32-15)27-11-25-17-18(23-10-24-19(17)27)26-20(29)12-4-2-1-3-5-12/h1-5,10-11,13-16,28H,6-9,22H2,(H,30,31)(H,23,24,26,29)/t13-,14-,15+,16+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 472.53 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 23250930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).