9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione

C10H10N4O3S2 — CID 87921646

IUPAC9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione
SMILESOC[C@@H]1O[C@@H](N2C(=S)N=C3C=NC(=S)N=C32)C[C@H]1O
InChIInChI=1S/C10H10N4O3S2/c15-3-6-5(16)1-7(17-6)14-8-4(12-10(14)19)2-11-9(18)13-8/h2,5-7,15-16H,1,3H2/t5-,6+,7-/m1/s1
InChIKeyXPJFJRUDLZWUTI-DSYKOEDSSA-N
MW298.35 g/mol
LogP-0.74
Rot. Bonds2

About 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione

9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione (PubChem CID 87921646) has the molecular formula C10H10N4O3S2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione.

Molecular Properties

Compound Name9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione
PubChem CID87921646
Molecular FormulaC10H10N4O3S2
Molecular Weight298.35 g/mol
Exact Mass298.02
IUPAC Name9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione
SMILESOC[C@@H]1O[C@@H](N2C(=S)N=C3C=NC(=S)N=C32)C[C@H]1O
InChIInChI=1S/C10H10N4O3S2/c15-3-6-5(16)1-7(17-6)14-8-4(12-10(14)19)2-11-9(18)13-8/h2,5-7,15-16H,1,3H2/t5-,6+,7-/m1/s1
InChIKeyXPJFJRUDLZWUTI-DSYKOEDSSA-N
XLogP-0.74
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one
CID 87921730
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 71650468
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione
CID 171137854
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dioxoimidazolidine-4-carboxylic acid
CID 102311303
2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-6,8-dione
CID 101416872
(2R,3S,5R)-2-(hydroxymethyl)-5-pyrrol-1-yloxolan-3-ol
CID 101024789
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione
CID 157423768
methyl 2-[1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidin-5-yl]acetate
CID 87921480
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
CID 175676291
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one
CID 141239616

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione?
The IUPAC name of 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione (CID 87921646) is 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione.
What is the SMILES notation for 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione?
The canonical SMILES for 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione is OC[C@@H]1O[C@@H](N2C(=S)N=C3C=NC(=S)N=C32)C[C@H]1O.
What is the InChIKey of 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione?
The InChIKey is XPJFJRUDLZWUTI-DSYKOEDSSA-N. The full InChI is InChI=1S/C10H10N4O3S2/c15-3-6-5(16)1-7(17-6)14-8-4(12-10(14)19)2-11-9(18)13-8/h2,5-7,15-16H,1,3H2/t5-,6+,7-/m1/s1.
What are the key properties of 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione?
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione has a molecular weight of 298.35 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione is sourced from PubChem (CID 87921646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).