(3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol

C11H17N3O3S — CID 72931248

IUPAC(3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol
SMILESCC(C)c1cc(N[C@@H]2CS(=O)(=O)C[C@H]2O)ncn1
InChIInChI=1S/C11H17N3O3S/c1-7(2)8-3-11(13-6-12-8)14-9-4-18(16,17)5-10(9)15/h3,6-7,9-10,15H,4-5H2,1-2H3,(H,12,13,14)/t9-,10-/m1/s1
InChIKeyUOXPPFBKVQGEEI-NXEZZACHSA-N
MW271.34 g/mol
LogP0.17
Rot. Bonds3

About (3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol

(3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol (PubChem CID 72931248) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is (3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol
PubChem CID72931248
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name(3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol
SMILESCC(C)c1cc(N[C@@H]2CS(=O)(=O)C[C@H]2O)ncn1
InChIInChI=1S/C11H17N3O3S/c1-7(2)8-3-11(13-6-12-8)14-9-4-18(16,17)5-10(9)15/h3,6-7,9-10,15H,4-5H2,1-2H3,(H,12,13,14)/t9-,10-/m1/s1
InChIKeyUOXPPFBKVQGEEI-NXEZZACHSA-N
XLogP0.17
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol?
The IUPAC name of (3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol (CID 72931248) is (3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol.
What is the SMILES notation for (3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol?
The canonical SMILES for (3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol is CC(C)c1cc(N[C@@H]2CS(=O)(=O)C[C@H]2O)ncn1.
What is the InChIKey of (3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol?
The InChIKey is UOXPPFBKVQGEEI-NXEZZACHSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(2)8-3-11(13-6-12-8)14-9-4-18(16,17)5-10(9)15/h3,6-7,9-10,15H,4-5H2,1-2H3,(H,12,13,14)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol?
(3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol has a molecular weight of 271.34 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,1-dioxo-4-[(6-propan-2-ylpyrimidin-4-yl)amino]thiolan-3-ol is sourced from PubChem (CID 72931248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).