[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane

C9H15BrN2O4P2S2 — CID 23331563

IUPAC[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)OP(=O)(CP(O)(O)=S)Sc1ncc(Br)cn1
InChIInChI=1S/C9H15BrN2O4P2S2/c1-9(2,3)16-18(15,6-17(13,14)19)20-8-11-4-7(10)5-12-8/h4-5H,6H2,1-3H3,(H2,13,14,19)
InChIKeyJYTXWPVKSZRFKG-UHFFFAOYSA-N
MW421.22 g/mol
LogP3.59
Rot. Bonds5

About [(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane

[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 23331563) has the molecular formula C9H15BrN2O4P2S2 and a molecular weight of 421.22 g/mol. Its IUPAC name is [(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID23331563
Molecular FormulaC9H15BrN2O4P2S2
Molecular Weight421.22 g/mol
Exact Mass419.91
IUPAC Name[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)OP(=O)(CP(O)(O)=S)Sc1ncc(Br)cn1
InChIInChI=1S/C9H15BrN2O4P2S2/c1-9(2,3)16-18(15,6-17(13,14)19)20-8-11-4-7(10)5-12-8/h4-5H,6H2,1-3H3,(H2,13,14,19)
InChIKeyJYTXWPVKSZRFKG-UHFFFAOYSA-N
XLogP3.59
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 23331582
CID 131873404
CID 131873404
[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate
CID 91156065
5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine
CID 63867246
5-bromo-2-(2-ethoxypropan-2-yl)pyrimidine
CID 155756934
1-(5-bromopyrimidin-2-yl)oxy-N,N,2-trimethylpropan-2-amine
CID 79679212
5-bromo-2-(2-fluoropropan-2-yl)pyrimidine
CID 118138846
5-bromo-N-dimethylphosphorylpyrimidin-2-amine
CID 171643829
3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid
CID 63873190
3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol
CID 66136090
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
(3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile
CID 176711312

Frequently Asked Questions

What is the IUPAC name of [(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of [(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane (CID 23331563) is [(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for [(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane is CC(C)(C)OP(=O)(CP(O)(O)=S)Sc1ncc(Br)cn1.
What is the InChIKey of [(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is JYTXWPVKSZRFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O4P2S2/c1-9(2,3)16-18(15,6-17(13,14)19)20-8-11-4-7(10)5-12-8/h4-5H,6H2,1-3H3,(H2,13,14,19).
What are the key properties of [(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane?
[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 421.22 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 23331563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).