[(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate

C13H15N3O5S — CID 129447984

IUPAC[(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](n1ccc(=O)[nH]c1=O)O[C@H]2CSC#N
InChIInChI=1S/C13H15N3O5S/c1-13(2)20-9-7(5-22-6-14)19-11(10(9)21-13)16-4-3-8(17)15-12(16)18/h3-4,7,9-11H,5H2,1-2H3,(H,15,17,18)/t7-,9+,10-,11-/m0/s1
InChIKeyIBVKMPBXVGSWKN-VFRUTBLMSA-N
MW325.35 g/mol
LogP0.17
Rot. Bonds3

About [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate

[(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate (PubChem CID 129447984) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate
PubChem CID129447984
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name[(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](n1ccc(=O)[nH]c1=O)O[C@H]2CSC#N
InChIInChI=1S/C13H15N3O5S/c1-13(2)20-9-7(5-22-6-14)19-11(10(9)21-13)16-4-3-8(17)15-12(16)18/h3-4,7,9-11H,5H2,1-2H3,(H,15,17,18)/t7-,9+,10-,11-/m0/s1
InChIKeyIBVKMPBXVGSWKN-VFRUTBLMSA-N
XLogP0.17
TPSA106.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 25223857
1-[(4R,6R)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 173482334
[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl carbamate
CID 5271662
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 14562047
2-[[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]ethanolate
CID 59545000
1-[(3aR,4R,6R,6aR)-6-(azidooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 91885347
1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
CID 71171817
1-[(3aR,4R,6R,6aR)-3a-deuterio-4-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 15375904
1-[(3aR,4R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 126723773
[(3aR,4R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate
CID 59748839

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate?
The IUPAC name of [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate (CID 129447984) is [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate.
What is the SMILES notation for [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate?
The canonical SMILES for [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate is CC1(C)O[C@H]2[C@H](O1)[C@@H](n1ccc(=O)[nH]c1=O)O[C@H]2CSC#N.
What is the InChIKey of [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate?
The InChIKey is IBVKMPBXVGSWKN-VFRUTBLMSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-13(2)20-9-7(5-22-6-14)19-11(10(9)21-13)16-4-3-8(17)15-12(16)18/h3-4,7,9-11H,5H2,1-2H3,(H,15,17,18)/t7-,9+,10-,11-/m0/s1.
What are the key properties of [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate?
[(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate has a molecular weight of 325.35 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate is sourced from PubChem (CID 129447984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).