2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate

C12H16N5O3S- — CID 142535862

IUPAC2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@@H]2CC[S-])c(=O)[nH]1
InChIInChI=1S/C12H17N5O3S/c13-12-15-9-8(10(19)16-12)14-5-17(9)11-6(1-2-21)3-7(4-18)20-11/h5-7,11,18,21H,1-4H2,(H3,13,15,16,19)/p-1/t6-,7-,11+/m0/s1
InChIKeyVAVCMQRYFKWTIG-OKTBNZSVSA-M
MW310.36 g/mol
LogP-0.47
Rot. Bonds4

About 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate

2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate (PubChem CID 142535862) has the molecular formula C12H16N5O3S- and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate.

Molecular Properties

Compound Name2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate
PubChem CID142535862
Molecular FormulaC12H16N5O3S-
Molecular Weight310.36 g/mol
Exact Mass310.10
IUPAC Name2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@@H]2CC[S-])c(=O)[nH]1
InChIInChI=1S/C12H17N5O3S/c13-12-15-9-8(10(19)16-12)14-5-17(9)11-6(1-2-21)3-7(4-18)20-11/h5-7,11,18,21H,1-4H2,(H3,13,15,16,19)/p-1/t6-,7-,11+/m0/s1
InChIKeyVAVCMQRYFKWTIG-OKTBNZSVSA-M
XLogP-0.47
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate with MolForge

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Related Compounds

2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 137149054
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137128754
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 136603529
2-amino-9-[(2R,3S,5S)-5-(methoxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 144985591
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate?
The IUPAC name of 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate (CID 142535862) is 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate.
What is the SMILES notation for 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate?
The canonical SMILES for 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@@H]2CC[S-])c(=O)[nH]1.
What is the InChIKey of 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate?
The InChIKey is VAVCMQRYFKWTIG-OKTBNZSVSA-M. The full InChI is InChI=1S/C12H17N5O3S/c13-12-15-9-8(10(19)16-12)14-5-17(9)11-6(1-2-21)3-7(4-18)20-11/h5-7,11,18,21H,1-4H2,(H3,13,15,16,19)/p-1/t6-,7-,11+/m0/s1.
What are the key properties of 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate?
2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate has a molecular weight of 310.36 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate is sourced from PubChem (CID 142535862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).