CID 153342111

C18H17B2FN2O7P+ — CID 153342111

IUPAC—
SMILES[B]C([B])(O[P+]1(O)OCc2cc(F)ccc2O1)C(CCn1cc(C#C)c(=O)[nH]c1=O)OC
InChIInChI=1S/C18H16B2FN2O7P/c1-3-11-9-23(17(25)22-16(11)24)7-6-15(27-2)18(19,20)30-31(26)28-10-12-8-13(21)4-5-14(12)29-31/h1,4-5,8-9,15,26H,6-7,10H2,2H3/p+1
InChIKeyVKKOBILOUBHBMA-UHFFFAOYSA-O
MW444.94 g/mol
LogP0.35
Rot. Bonds7

About CID 153342111

CID 153342111 (PubChem CID 153342111) has the molecular formula C18H17B2FN2O7P+ and a molecular weight of 444.94 g/mol.

Molecular Properties

Compound NameCID 153342111
PubChem CID153342111
Molecular FormulaC18H17B2FN2O7P+
Molecular Weight444.94 g/mol
Exact Mass445.09
IUPAC Name—
SMILES[B]C([B])(O[P+]1(O)OCc2cc(F)ccc2O1)C(CCn1cc(C#C)c(=O)[nH]c1=O)OC
InChIInChI=1S/C18H16B2FN2O7P/c1-3-11-9-23(17(25)22-16(11)24)7-6-15(27-2)18(19,20)30-31(26)28-10-12-8-13(21)4-5-14(12)29-31/h1,4-5,8-9,15,26H,6-7,10H2,2H3/p+1
InChIKeyVKKOBILOUBHBMA-UHFFFAOYSA-O
XLogP0.35
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CycloSal-d4TMP
CID 465614
5-methyl-1-[(2R,5S)-5-[[(2S)-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 66561588
5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 66561663
5-methyl-1-[(2R,5S)-5-[(4-methyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 497291
1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methyl-pyrimidine-2,4-dione
CID 3011859
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane
CID 144900332
5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153341870
1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 153341916
5-fluoro-1-[5-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153341919
5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 153341991
CID 153341996
CID 153341996
5-fluoro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342084

Frequently Asked Questions

What is the IUPAC name of CID 153342111?
The IUPAC name of CID 153342111 (CID 153342111) is not available.
What is the SMILES notation for CID 153342111?
The canonical SMILES for CID 153342111 is [B]C([B])(O[P+]1(O)OCc2cc(F)ccc2O1)C(CCn1cc(C#C)c(=O)[nH]c1=O)OC.
What is the InChIKey of CID 153342111?
The InChIKey is VKKOBILOUBHBMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16B2FN2O7P/c1-3-11-9-23(17(25)22-16(11)24)7-6-15(27-2)18(19,20)30-31(26)28-10-12-8-13(21)4-5-14(12)29-31/h1,4-5,8-9,15,26H,6-7,10H2,2H3/p+1.
What are the key properties of CID 153342111?
CID 153342111 has a molecular weight of 444.94 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153342111 is sourced from PubChem (CID 153342111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).