6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one

C12H11N3O4S — CID 905869

IUPAC6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ncc2c(c1O)[C@@H](c1c(O)[nH]c(=S)[nH]c1=O)OC2
InChIInChI=1S/C12H11N3O4S/c1-4-8(16)6-5(2-13-4)3-19-9(6)7-10(17)14-12(20)15-11(7)18/h2,9,16H,3H2,1H3,(H3,14,15,17,18,20)/t9-/m0/s1
InChIKeyHBNJRNHOHBBGNT-VIFPVBQESA-N
MW293.30 g/mol
LogP1.17
Rot. Bonds1

About 6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 905869) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID905869
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ncc2c(c1O)[C@@H](c1c(O)[nH]c(=S)[nH]c1=O)OC2
InChIInChI=1S/C12H11N3O4S/c1-4-8(16)6-5(2-13-4)3-19-9(6)7-10(17)14-12(20)15-11(7)18/h2,9,16H,3H2,1H3,(H3,14,15,17,18,20)/t9-/m0/s1
InChIKeyHBNJRNHOHBBGNT-VIFPVBQESA-N
XLogP1.17
TPSA111.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 905869) is 6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1ncc2c(c1O)[C@@H](c1c(O)[nH]c(=S)[nH]c1=O)OC2.
What is the InChIKey of 6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HBNJRNHOHBBGNT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-4-8(16)6-5(2-13-4)3-19-9(6)7-10(17)14-12(20)15-11(7)18/h2,9,16H,3H2,1H3,(H3,14,15,17,18,20)/t9-/m0/s1.
What are the key properties of 6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 293.30 g/mol, XLogP of 1.17, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 905869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).