[2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium

C16H17FN2O6PS+ — CID 175545674

IUPAC[2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium
SMILESO=C(c1ccccc1)n1c(=O)ccn(CC(CF)CSCO[P+](=O)O)c1=O
InChIInChI=1S/C16H16FN2O6PS/c17-8-12(10-27-11-25-26(23)24)9-18-7-6-14(20)19(16(18)22)15(21)13-4-2-1-3-5-13/h1-7,12H,8-11H2/p+1
InChIKeyYIGLANRZGJWZOM-UHFFFAOYSA-O
MW415.36 g/mol
LogP1.64
Rot. Bonds9

About [2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium

[2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium (PubChem CID 175545674) has the molecular formula C16H17FN2O6PS+ and a molecular weight of 415.36 g/mol. Its IUPAC name is [2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium
PubChem CID175545674
Molecular FormulaC16H17FN2O6PS+
Molecular Weight415.36 g/mol
Exact Mass415.05
IUPAC Name[2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium
SMILESO=C(c1ccccc1)n1c(=O)ccn(CC(CF)CSCO[P+](=O)O)c1=O
InChIInChI=1S/C16H16FN2O6PS/c17-8-12(10-27-11-25-26(23)24)9-18-7-6-14(20)19(16(18)22)15(21)13-4-2-1-3-5-13/h1-7,12H,8-11H2/p+1
InChIKeyYIGLANRZGJWZOM-UHFFFAOYSA-O
XLogP1.64
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium?
The IUPAC name of [2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium (CID 175545674) is [2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium?
The canonical SMILES for [2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium is O=C(c1ccccc1)n1c(=O)ccn(CC(CF)CSCO[P+](=O)O)c1=O.
What is the InChIKey of [2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium?
The InChIKey is YIGLANRZGJWZOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16FN2O6PS/c17-8-12(10-27-11-25-26(23)24)9-18-7-6-14(20)19(16(18)22)15(21)13-4-2-1-3-5-13/h1-7,12H,8-11H2/p+1.
What are the key properties of [2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium?
[2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium has a molecular weight of 415.36 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 175545674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).