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

C16H19N3O4S — CID 906200

IUPAC1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@H](C)n1c(O)c([C@H]2OCc3cnc(C)c(O)c32)c(=O)[nH]c1=S
InChIInChI=1S/C16H19N3O4S/c1-4-7(2)19-15(22)11(14(21)18-16(19)24)13-10-9(6-23-13)5-17-8(3)12(10)20/h5,7,13,20,22H,4,6H2,1-3H3,(H,18,21,24)/t7-,13-/m0/s1
InChIKeyIAEWABWESGTFLQ-CPFSXVBKSA-N
MW349.41 g/mol
LogP2.61
Rot. Bonds3

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

1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 906200) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID906200
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@H](C)n1c(O)c([C@H]2OCc3cnc(C)c(O)c32)c(=O)[nH]c1=S
InChIInChI=1S/C16H19N3O4S/c1-4-7(2)19-15(22)11(14(21)18-16(19)24)13-10-9(6-23-13)5-17-8(3)12(10)20/h5,7,13,20,22H,4,6H2,1-3H3,(H,18,21,24)/t7-,13-/m0/s1
InChIKeyIAEWABWESGTFLQ-CPFSXVBKSA-N
XLogP2.61
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one (CID 906200) is 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one is CC[C@H](C)n1c(O)c([C@H]2OCc3cnc(C)c(O)c32)c(=O)[nH]c1=S.
What is the InChIKey of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is IAEWABWESGTFLQ-CPFSXVBKSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-4-7(2)19-15(22)11(14(21)18-16(19)24)13-10-9(6-23-13)5-17-8(3)12(10)20/h5,7,13,20,22H,4,6H2,1-3H3,(H,18,21,24)/t7-,13-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one?
1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 349.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 906200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).