1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione

C9H12N2O4S — CID 10399561

IUPAC1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCO)c2c1CSC2
InChIInChI=1S/C9H12N2O4S/c12-1-2-15-5-11-7-4-16-3-6(7)8(13)10-9(11)14/h12H,1-5H2,(H,10,13,14)
InChIKeyYTNAQZNPALIEPB-UHFFFAOYSA-N
MW244.27 g/mol
LogP-0.75
Rot. Bonds4

About 1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione

1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione (PubChem CID 10399561) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione
PubChem CID10399561
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCO)c2c1CSC2
InChIInChI=1S/C9H12N2O4S/c12-1-2-15-5-11-7-4-16-3-6(7)8(13)10-9(11)14/h12H,1-5H2,(H,10,13,14)
InChIKeyYTNAQZNPALIEPB-UHFFFAOYSA-N
XLogP-0.75
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione (CID 10399561) is 1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(COCCO)c2c1CSC2.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione?
The InChIKey is YTNAQZNPALIEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-1-2-15-5-11-7-4-16-3-6(7)8(13)10-9(11)14/h12H,1-5H2,(H,10,13,14).
What are the key properties of 1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione?
1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione has a molecular weight of 244.27 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10399561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).