(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid

C12H15N5O5S — CID 178182080

IUPAC(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid
SMILESCO[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@]1(O)C(=O)S
InChIInChI=1S/C12H15N5O5S/c1-21-7-10(22-5(2-18)12(7,20)11(19)23)17-4-16-6-8(13)14-3-15-9(6)17/h3-5,7,10,18,20H,2H2,1H3,(H,19,23)(H2,13,14,15)/t5-,7+,10-,12-/m1/s1
InChIKeyGKOWFSNRIHEJHF-OEBFKYMWSA-N
MW341.35 g/mol
LogP-1.50
Rot. Bonds4

About (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid (PubChem CID 178182080) has the molecular formula C12H15N5O5S and a molecular weight of 341.35 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid
PubChem CID178182080
Molecular FormulaC12H15N5O5S
Molecular Weight341.35 g/mol
Exact Mass341.08
IUPAC Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid
SMILESCO[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@]1(O)C(=O)S
InChIInChI=1S/C12H15N5O5S/c1-21-7-10(22-5(2-18)12(7,20)11(19)23)17-4-16-6-8(13)14-3-15-9(6)17/h3-5,7,10,18,20H,2H2,1H3,(H,19,23)(H2,13,14,15)/t5-,7+,10-,12-/m1/s1
InChIKeyGKOWFSNRIHEJHF-OEBFKYMWSA-N
XLogP-1.50
TPSA145.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-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

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90740738
ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 51035118
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
CID 54484299
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol
CID 166979998
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 22677627

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid?
The IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid (CID 178182080) is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid is CO[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@]1(O)C(=O)S.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid?
The InChIKey is GKOWFSNRIHEJHF-OEBFKYMWSA-N. The full InChI is InChI=1S/C12H15N5O5S/c1-21-7-10(22-5(2-18)12(7,20)11(19)23)17-4-16-6-8(13)14-3-15-9(6)17/h3-5,7,10,18,20H,2H2,1H3,(H,19,23)(H2,13,14,15)/t5-,7+,10-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid?
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid has a molecular weight of 341.35 g/mol, XLogP of -1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid is sourced from PubChem (CID 178182080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).