9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol

C11H16N4O4S — CID 87235196

IUPAC9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol
SMILESCC1(O)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1S
InChIInChI=1S/C11H16N4O4S/c1-11(18)8-9(12-3-14-11)15(4-13-8)10-7(20)6(17)5(2-16)19-10/h3,5-7,10,16-18,20H,2,4H2,1H3/t5-,6-,7-,10-,11?/m1/s1
InChIKeyTYGQZJGOHMNYGN-SPIULWCRSA-N
MW300.34 g/mol
LogP-1.77
Rot. Bonds2

About 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol

9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol (PubChem CID 87235196) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol
PubChem CID87235196
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol
SMILESCC1(O)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1S
InChIInChI=1S/C11H16N4O4S/c1-11(18)8-9(12-3-14-11)15(4-13-8)10-7(20)6(17)5(2-16)19-10/h3,5-7,10,16-18,20H,2,4H2,1H3/t5-,6-,7-,10-,11?/m1/s1
InChIKeyTYGQZJGOHMNYGN-SPIULWCRSA-N
XLogP-1.77
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol?
The IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol (CID 87235196) is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol?
The canonical SMILES for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol is CC1(O)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1S.
What is the InChIKey of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol?
The InChIKey is TYGQZJGOHMNYGN-SPIULWCRSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-11(18)8-9(12-3-14-11)15(4-13-8)10-7(20)6(17)5(2-16)19-10/h3,5-7,10,16-18,20H,2,4H2,1H3/t5-,6-,7-,10-,11?/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol?
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol has a molecular weight of 300.34 g/mol, XLogP of -1.77, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-6-methyl-8H-purin-6-ol is sourced from PubChem (CID 87235196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).