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

C10H10N4O4S — CID 87921730

IUPAC9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one
SMILESO=C1N=C2C=NC(=S)N=C2N1[C@H]1C[C@@H](O)[C@H](CO)O1
InChIInChI=1S/C10H10N4O4S/c15-3-6-5(16)1-7(18-6)14-8-4(12-10(14)17)2-11-9(19)13-8/h2,5-7,15-16H,1,3H2/t5-,6+,7-/m1/s1
InChIKeyNACCINFRGLPVST-DSYKOEDSSA-N
MW282.28 g/mol
LogP-0.90
Rot. Bonds2

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

9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one (PubChem CID 87921730) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one.

Molecular Properties

Compound Name9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one
PubChem CID87921730
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one
SMILESO=C1N=C2C=NC(=S)N=C2N1[C@H]1C[C@@H](O)[C@H](CO)O1
InChIInChI=1S/C10H10N4O4S/c15-3-6-5(16)1-7(18-6)14-8-4(12-10(14)17)2-11-9(19)13-8/h2,5-7,15-16H,1,3H2/t5-,6+,7-/m1/s1
InChIKeyNACCINFRGLPVST-DSYKOEDSSA-N
XLogP-0.90
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 5-0.90
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]purine-2,8-dithione
CID 87921646
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione
CID 157423768
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
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dioxoimidazolidine-4-carboxylic acid
CID 102311303
methyl 2-[1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidin-5-yl]acetate
CID 87921480
2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 71650468
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
CID 175676291
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-6,8-dione
CID 101416872
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid
CID 174794357
3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 91560968

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one?
The IUPAC name of 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one (CID 87921730) is 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one.
What is the SMILES notation for 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one?
The canonical SMILES for 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one is O=C1N=C2C=NC(=S)N=C2N1[C@H]1C[C@@H](O)[C@H](CO)O1.
What is the InChIKey of 9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one?
The InChIKey is NACCINFRGLPVST-DSYKOEDSSA-N. The full InChI is InChI=1S/C10H10N4O4S/c15-3-6-5(16)1-7(18-6)14-8-4(12-10(14)17)2-11-9(19)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]-2-sulfanylidenepurin-8-one?
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one has a molecular weight of 282.28 g/mol, XLogP of -0.90, 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]-2-sulfanylidenepurin-8-one is sourced from PubChem (CID 87921730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).