8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C12H20N4O5S — CID 73282382

IUPAC8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(SCC(O)CO)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H20N4O5S/c1-15-9-8(10(19)14-11(15)20)16(3-4-21-2)12(13-9)22-6-7(18)5-17/h7-9,17-18H,3-6H2,1-2H3,(H,14,19,20)
InChIKeyLIMYQSPAUWAYRI-UHFFFAOYSA-N
MW332.38 g/mol
LogP-1.73
Rot. Bonds6

About 8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73282382) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID73282382
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Name8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(SCC(O)CO)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H20N4O5S/c1-15-9-8(10(19)14-11(15)20)16(3-4-21-2)12(13-9)22-6-7(18)5-17/h7-9,17-18H,3-6H2,1-2H3,(H,14,19,20)
InChIKeyLIMYQSPAUWAYRI-UHFFFAOYSA-N
XLogP-1.73
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 73282382) is 8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is COCCN1C(SCC(O)CO)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is LIMYQSPAUWAYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5S/c1-15-9-8(10(19)14-11(15)20)16(3-4-21-2)12(13-9)22-6-7(18)5-17/h7-9,17-18H,3-6H2,1-2H3,(H,14,19,20).
What are the key properties of 8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 332.38 g/mol, XLogP of -1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73282382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).