CID 146815025

C22H28BClN3O9P — CID 146815025

IUPAC—
SMILES[B][C@]1(Cl)[C@H](O)[C@@H](CO[P@](=O)(NC(C)(C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C22H28BClN3O9P/c1-13(2)34-19(30)21(3,4)26-37(32,36-14-8-6-5-7-9-14)33-12-15-17(29)22(23,24)18(35-15)27-11-10-16(28)25-20(27)31/h5-11,13,15,17-18,29H,12H2,1-4H3,(H,26,32)(H,25,28,31)/t15-,17-,18-,22+,37-/m1/s1
InChIKeyBENXYYVQYBOZHZ-OYVVVWNXSA-N
MW555.72 g/mol
LogP1.42
Rot. Bonds10

About CID 146815025

CID 146815025 (PubChem CID 146815025) has the molecular formula C22H28BClN3O9P and a molecular weight of 555.72 g/mol.

Molecular Properties

Compound NameCID 146815025
PubChem CID146815025
Molecular FormulaC22H28BClN3O9P
Molecular Weight555.72 g/mol
Exact Mass555.13
IUPAC Name—
SMILES[B][C@]1(Cl)[C@H](O)[C@@H](CO[P@](=O)(NC(C)(C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C22H28BClN3O9P/c1-13(2)34-19(30)21(3,4)26-37(32,36-14-8-6-5-7-9-14)33-12-15-17(29)22(23,24)18(35-15)27-11-10-16(28)25-20(27)31/h5-11,13,15,17-18,29H,12H2,1-4H3,(H,26,32)(H,25,28,31)/t15-,17-,18-,22+,37-/m1/s1
InChIKeyBENXYYVQYBOZHZ-OYVVVWNXSA-N
XLogP1.42
TPSA158.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 146815025 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

methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 66688126
propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118126155
bis(propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
CID 159985896
propan-2-yl 2-[[[(3R,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 130312959
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91754658
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118125899
(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 126618152
propan-2-yl (2R)-2-[[[(2R,3R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119528
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152845633
propan-2-yl (2R)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118918760
propan-2-yl (2R)-2-[[[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 178184277
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159038132

Frequently Asked Questions

What is the IUPAC name of CID 146815025?
The IUPAC name of CID 146815025 (CID 146815025) is not available.
What is the SMILES notation for CID 146815025?
The canonical SMILES for CID 146815025 is [B][C@]1(Cl)[C@H](O)[C@@H](CO[P@](=O)(NC(C)(C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of CID 146815025?
The InChIKey is BENXYYVQYBOZHZ-OYVVVWNXSA-N. The full InChI is InChI=1S/C22H28BClN3O9P/c1-13(2)34-19(30)21(3,4)26-37(32,36-14-8-6-5-7-9-14)33-12-15-17(29)22(23,24)18(35-15)27-11-10-16(28)25-20(27)31/h5-11,13,15,17-18,29H,12H2,1-4H3,(H,26,32)(H,25,28,31)/t15-,17-,18-,22+,37-/m1/s1.
What are the key properties of CID 146815025?
CID 146815025 has a molecular weight of 555.72 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146815025 is sourced from PubChem (CID 146815025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).