5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one

C13H17N3O5S — CID 154473276

IUPAC5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCC1(C)OC2=C(CO)O[C@@H](n3cc(CN)c(=O)[nH]c3=S)C2O1
InChIInChI=1S/C13H17N3O5S/c1-13(2)20-8-7(5-17)19-11(9(8)21-13)16-4-6(3-14)10(18)15-12(16)22/h4,9,11,17H,3,5,14H2,1-2H3,(H,15,18,22)/t9?,11-/m1/s1
InChIKeyXYBAHUHDIIJHTA-HCCKASOXSA-N
MW327.36 g/mol
LogP0.25
Rot. Bonds3

About 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one

5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 154473276) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID154473276
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCC1(C)OC2=C(CO)O[C@@H](n3cc(CN)c(=O)[nH]c3=S)C2O1
InChIInChI=1S/C13H17N3O5S/c1-13(2)20-8-7(5-17)19-11(9(8)21-13)16-4-6(3-14)10(18)15-12(16)22/h4,9,11,17H,3,5,14H2,1-2H3,(H,15,18,22)/t9?,11-/m1/s1
InChIKeyXYBAHUHDIIJHTA-HCCKASOXSA-N
XLogP0.25
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one with MolForge

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Related Compounds

1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(aminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 89495314
1-[(3aS,4S,6S,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
CID 125463356
5-fluoro-1-[(2R)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2,3-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 166116519
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 57194555
N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 90230933
ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 171500170
ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 171500307
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]ethyl-methylazanium
CID 146037354
2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetic acid
CID 160860343
1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
CID 151629416
N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 126639355
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
CID 21456085

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one (CID 154473276) is 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one is CC1(C)OC2=C(CO)O[C@@H](n3cc(CN)c(=O)[nH]c3=S)C2O1.
What is the InChIKey of 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XYBAHUHDIIJHTA-HCCKASOXSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-13(2)20-8-7(5-17)19-11(9(8)21-13)16-4-6(3-14)10(18)15-12(16)22/h4,9,11,17H,3,5,14H2,1-2H3,(H,15,18,22)/t9?,11-/m1/s1.
What are the key properties of 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one?
5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 327.36 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[(6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 154473276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).