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

C14H20N6O4S — CID 54173585

IUPAC(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CSCC[C@H](N)C(=O)O)O1
InChIInChI=1S/C14H20N6O4S/c15-7(14(22)23)1-2-25-4-9-8(21)3-10(24-9)20-6-19-11-12(16)17-5-18-13(11)20/h5-10,21H,1-4,15H2,(H,22,23)(H2,16,17,18)/t7-,8-,9+,10+/m0/s1
InChIKeyOWRYWHNGEKTMGZ-AXTSPUMRSA-N
MW368.42 g/mol
LogP-0.41
Rot. Bonds7

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

(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 54173585) has the molecular formula C14H20N6O4S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
PubChem CID54173585
Molecular FormulaC14H20N6O4S
Molecular Weight368.42 g/mol
Exact Mass368.13
IUPAC Name(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CSCC[C@H](N)C(=O)O)O1
InChIInChI=1S/C14H20N6O4S/c15-7(14(22)23)1-2-25-4-9-8(21)3-10(24-9)20-6-19-11-12(16)17-5-18-13(11)20/h5-10,21H,1-4,15H2,(H,22,23)(H2,16,17,18)/t7-,8-,9+,10+/m0/s1
InChIKeyOWRYWHNGEKTMGZ-AXTSPUMRSA-N
XLogP-0.41
TPSA162.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 23250930
(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-[[(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
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
2-amino-4-ethylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174538139
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate
CID 90228371
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate;[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 172744245
(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 143417477
(3S,5R,7S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 173496028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 54173585) is (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CSCC[C@H](N)C(=O)O)O1.
What is the InChIKey of (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is OWRYWHNGEKTMGZ-AXTSPUMRSA-N. The full InChI is InChI=1S/C14H20N6O4S/c15-7(14(22)23)1-2-25-4-9-8(21)3-10(24-9)20-6-19-11-12(16)17-5-18-13(11)20/h5-10,21H,1-4,15H2,(H,22,23)(H2,16,17,18)/t7-,8-,9+,10+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 368.42 g/mol, XLogP of -0.41, 7 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-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 54173585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).