9-[(2S)-oxolan-2-yl]-3H-purine-6-thione

C9H10N4OS — CID 38989191

IUPAC9-[(2S)-oxolan-2-yl]-3H-purine-6-thione
SMILESS=c1nc[nH]c2c1ncn2[C@@H]1CCCO1
InChIInChI=1S/C9H10N4OS/c15-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-14-6/h4-6H,1-3H2,(H,10,11,15)/t6-/m0/s1
InChIKeyDXIBRFHEZZOPFH-LURJTMIESA-N
MW222.27 g/mol
LogP1.80
Rot. Bonds1

About 9-[(2S)-oxolan-2-yl]-3H-purine-6-thione

9-[(2S)-oxolan-2-yl]-3H-purine-6-thione (PubChem CID 38989191) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 9-[(2S)-oxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name9-[(2S)-oxolan-2-yl]-3H-purine-6-thione
PubChem CID38989191
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name9-[(2S)-oxolan-2-yl]-3H-purine-6-thione
SMILESS=c1nc[nH]c2c1ncn2[C@@H]1CCCO1
InChIInChI=1S/C9H10N4OS/c15-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-14-6/h4-6H,1-3H2,(H,10,11,15)/t6-/m0/s1
InChIKeyDXIBRFHEZZOPFH-LURJTMIESA-N
XLogP1.80
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 14654356
9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione
CID 3000449
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
CID 88796338
9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione
CID 3433985
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione
CID 51404017
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575202
6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575058
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 20765491
9-(oxolan-2-yl)-2,6-di(propan-2-yl)purine
CID 176926702
2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde
CID 82401321

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-oxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 9-[(2S)-oxolan-2-yl]-3H-purine-6-thione (CID 38989191) is 9-[(2S)-oxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 9-[(2S)-oxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 9-[(2S)-oxolan-2-yl]-3H-purine-6-thione is S=c1nc[nH]c2c1ncn2[C@@H]1CCCO1.
What is the InChIKey of 9-[(2S)-oxolan-2-yl]-3H-purine-6-thione?
The InChIKey is DXIBRFHEZZOPFH-LURJTMIESA-N. The full InChI is InChI=1S/C9H10N4OS/c15-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-14-6/h4-6H,1-3H2,(H,10,11,15)/t6-/m0/s1.
What are the key properties of 9-[(2S)-oxolan-2-yl]-3H-purine-6-thione?
9-[(2S)-oxolan-2-yl]-3H-purine-6-thione has a molecular weight of 222.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-oxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 38989191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).