CID 123713089

C27H41BNO7P — CID 123713089

IUPAC—
SMILES[B]C1OC(COP(=O)(NC(C)C(=O)OC)Oc2ccccc2)C(O)C12CCCCCCC1CC1CCC2
InChIInChI=1S/C27H41BNO7P/c1-19(25(31)33-2)29-37(32,36-22-13-7-5-8-14-22)34-18-23-24(30)27(26(28)35-23)15-9-4-3-6-11-20-17-21(20)12-10-16-27/h5,7-8,13-14,19-21,23-24,26,30H,3-4,6,9-12,15-18H2,1-2H3,(H,29,32)
InChIKeyTXCIMJJYLSNNGP-UHFFFAOYSA-N
MW533.41 g/mol
LogP4.74
Rot. Bonds8

About CID 123713089

CID 123713089 (PubChem CID 123713089) has the molecular formula C27H41BNO7P and a molecular weight of 533.41 g/mol.

Molecular Properties

Compound NameCID 123713089
PubChem CID123713089
Molecular FormulaC27H41BNO7P
Molecular Weight533.41 g/mol
Exact Mass533.27
IUPAC Name—
SMILES[B]C1OC(COP(=O)(NC(C)C(=O)OC)Oc2ccccc2)C(O)C12CCCCCCC1CC1CCC2
InChIInChI=1S/C27H41BNO7P/c1-19(25(31)33-2)29-37(32,36-22-13-7-5-8-14-22)34-18-23-24(30)27(26(28)35-23)15-9-4-3-6-11-20-17-21(20)12-10-16-27/h5,7-8,13-14,19-21,23-24,26,30H,3-4,6,9-12,15-18H2,1-2H3,(H,29,32)
InChIKeyTXCIMJJYLSNNGP-UHFFFAOYSA-N
XLogP4.74
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
methyl 2-[[(5-aminooxolan-2-yl)methoxy-phenoxyphosphoryl]amino]propanoate
CID 129125500
methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 59847729
methyl 2-[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 20662332
methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 25097313
ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90972494
[(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate
CID 169177181
[(3R,4S,5R)-3,4-dihydroxy-5-[[[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate
CID 169044721
methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 68660799
cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123733469
methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 146237741
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 174102439

Frequently Asked Questions

What is the IUPAC name of CID 123713089?
The IUPAC name of CID 123713089 (CID 123713089) is not available.
What is the SMILES notation for CID 123713089?
The canonical SMILES for CID 123713089 is [B]C1OC(COP(=O)(NC(C)C(=O)OC)Oc2ccccc2)C(O)C12CCCCCCC1CC1CCC2.
What is the InChIKey of CID 123713089?
The InChIKey is TXCIMJJYLSNNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BNO7P/c1-19(25(31)33-2)29-37(32,36-22-13-7-5-8-14-22)34-18-23-24(30)27(26(28)35-23)15-9-4-3-6-11-20-17-21(20)12-10-16-27/h5,7-8,13-14,19-21,23-24,26,30H,3-4,6,9-12,15-18H2,1-2H3,(H,29,32).
What are the key properties of CID 123713089?
CID 123713089 has a molecular weight of 533.41 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123713089 is sourced from PubChem (CID 123713089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).