1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane

C11H19BrN2O4P2S2 — CID 23331582

IUPAC1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCC(P(=O)(OC(C)(C)C)Sc1ncc(Br)cn1)P(O)(O)=S
InChIInChI=1S/C11H19BrN2O4P2S2/c1-5-9(19(15,16)21)20(17,18-11(2,3)4)22-10-13-6-8(12)7-14-10/h6-7,9H,5H2,1-4H3,(H2,15,16,21)
InChIKeySFRNCVRDCUTLCI-UHFFFAOYSA-N
MW449.27 g/mol
LogP4.37
Rot. Bonds6

About 1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane

1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 23331582) has the molecular formula C11H19BrN2O4P2S2 and a molecular weight of 449.27 g/mol. Its IUPAC name is 1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID23331582
Molecular FormulaC11H19BrN2O4P2S2
Molecular Weight449.27 g/mol
Exact Mass447.94
IUPAC Name1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCC(P(=O)(OC(C)(C)C)Sc1ncc(Br)cn1)P(O)(O)=S
InChIInChI=1S/C11H19BrN2O4P2S2/c1-5-9(19(15,16)21)20(17,18-11(2,3)4)22-10-13-6-8(12)7-14-10/h6-7,9H,5H2,1-4H3,(H2,15,16,21)
InChIKeySFRNCVRDCUTLCI-UHFFFAOYSA-N
XLogP4.37
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of 1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane (CID 23331582) is 1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for 1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane is CCC(P(=O)(OC(C)(C)C)Sc1ncc(Br)cn1)P(O)(O)=S.
What is the InChIKey of 1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is SFRNCVRDCUTLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O4P2S2/c1-5-9(19(15,16)21)20(17,18-11(2,3)4)22-10-13-6-8(12)7-14-10/h6-7,9H,5H2,1-4H3,(H2,15,16,21).
What are the key properties of 1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane?
1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 449.27 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 23331582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).