9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one

C11H14N4O4S — CID 135601234

IUPAC9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCSCC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O
InChIInChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)
InChIKeyGXYLOXCSJFJFKA-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.90
Rot. Bonds3

About 9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one

9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135601234) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135601234
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCSCC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O
InChIInChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)
InChIKeyGXYLOXCSJFJFKA-UHFFFAOYSA-N
XLogP-0.90
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (CID 135601234) is 9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is CSCC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O.
What is the InChIKey of 9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is GXYLOXCSJFJFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18).
What are the key properties of 9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 298.32 g/mol, XLogP of -0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135601234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).