[(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol

C11H13N5OS — CID 59949014

IUPAC[(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol
SMILESCNc1ncnc2c1ncn2C1C=C[C@@H](CS)O1
InChIInChI=1S/C11H13N5OS/c1-12-10-9-11(14-5-13-10)16(6-15-9)8-3-2-7(4-18)17-8/h2-3,5-8,18H,4H2,1H3,(H,12,13,14)/t7-,8?/m0/s1
InChIKeyLQJXJWCWNKMCQD-JAMMHHFISA-N
MW263.33 g/mol
LogP1.25
Rot. Bonds3

About [(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol

[(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol (PubChem CID 59949014) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is [(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol.

Molecular Properties

Compound Name[(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol
PubChem CID59949014
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name[(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol
SMILESCNc1ncnc2c1ncn2C1C=C[C@@H](CS)O1
InChIInChI=1S/C11H13N5OS/c1-12-10-9-11(14-5-13-10)16(6-15-9)8-3-2-7(4-18)17-8/h2-3,5-8,18H,4H2,1H3,(H,12,13,14)/t7-,8?/m0/s1
InChIKeyLQJXJWCWNKMCQD-JAMMHHFISA-N
XLogP1.25
TPSA64.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-methylpurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 59380884
[(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
CID 57103058
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(2R,3S,5R)-5-deuterio-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 171484455
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899
(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 24885223
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
9-ethyl-N-methylpurin-6-amine
CID 23389288
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol?
The IUPAC name of [(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol (CID 59949014) is [(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol.
What is the SMILES notation for [(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol?
The canonical SMILES for [(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol is CNc1ncnc2c1ncn2C1C=C[C@@H](CS)O1.
What is the InChIKey of [(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol?
The InChIKey is LQJXJWCWNKMCQD-JAMMHHFISA-N. The full InChI is InChI=1S/C11H13N5OS/c1-12-10-9-11(14-5-13-10)16(6-15-9)8-3-2-7(4-18)17-8/h2-3,5-8,18H,4H2,1H3,(H,12,13,14)/t7-,8?/m0/s1.
What are the key properties of [(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol?
[(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol has a molecular weight of 263.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol is sourced from PubChem (CID 59949014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).