CID 153342190

C17H18BClN2O8P+ — CID 153342190

IUPAC—
SMILES[B]C(O)(O[P+]1(O)OCc2cc(Cl)ccc2O1)C1CCC(n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C17H17BClN2O8P/c1-9-7-21(16(23)20-15(9)22)14-5-4-13(27-14)17(18,24)29-30(25)26-8-10-6-11(19)2-3-12(10)28-30/h2-3,6-7,13-14,24-25H,4-5,8H2,1H3/p+1
InChIKeyIZRQDXTUJRBMAG-UHFFFAOYSA-O
MW455.58 g/mol
LogP1.29
Rot. Bonds4

About CID 153342190

CID 153342190 (PubChem CID 153342190) has the molecular formula C17H18BClN2O8P+ and a molecular weight of 455.58 g/mol.

Molecular Properties

Compound NameCID 153342190
PubChem CID153342190
Molecular FormulaC17H18BClN2O8P+
Molecular Weight455.58 g/mol
Exact Mass455.06
IUPAC Name—
SMILES[B]C(O)(O[P+]1(O)OCc2cc(Cl)ccc2O1)C1CCC(n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C17H17BClN2O8P/c1-9-7-21(16(23)20-15(9)22)14-5-4-13(27-14)17(18,24)29-30(25)26-8-10-6-11(19)2-3-12(10)28-30/h2-3,6-7,13-14,24-25H,4-5,8H2,1H3/p+1
InChIKeyIZRQDXTUJRBMAG-UHFFFAOYSA-O
XLogP1.29
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 153342190 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 171528782
CID 171528782
(6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342169
CID 171529083
CID 171529083
CID 156804470
CID 156804470
1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol
CID 156804159
1-[(5S)-5-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71028658
1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 153342256
CID 171529014
CID 171529014
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171529077
4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 91206387
(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 11356875
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919

Frequently Asked Questions

What is the IUPAC name of CID 153342190?
The IUPAC name of CID 153342190 (CID 153342190) is not available.
What is the SMILES notation for CID 153342190?
The canonical SMILES for CID 153342190 is [B]C(O)(O[P+]1(O)OCc2cc(Cl)ccc2O1)C1CCC(n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of CID 153342190?
The InChIKey is IZRQDXTUJRBMAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BClN2O8P/c1-9-7-21(16(23)20-15(9)22)14-5-4-13(27-14)17(18,24)29-30(25)26-8-10-6-11(19)2-3-12(10)28-30/h2-3,6-7,13-14,24-25H,4-5,8H2,1H3/p+1.
What are the key properties of CID 153342190?
CID 153342190 has a molecular weight of 455.58 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153342190 is sourced from PubChem (CID 153342190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).