benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C42H39ClN5O10P — CID 70123250

About benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 70123250) has the molecular formula C42H39ClN5O10P and a molecular weight of 840.23 g/mol. Its IUPAC name is benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 70123250
• Molecular Formula: C42H39ClN5O10P
• Molecular Weight: 840.23 g/mol
• Exact Mass: 839.21
• IUPAC Name: benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(c2ccccc2)(c2ccccc2)C(O)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1.O=P(O)(Oc1ccccc1Cl)On1nnc2ccccc21
• InChI: InChI=1S/C30H30N2O6.C12H9ClN3O4P/c1-19-18-32(29(36)31-28(19)35)25-17-24(33)26(38-25)27(34)30(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(37-2)16-14-22;13-9-5-1-4-8-12(9)19-21(17,18)20-16-11-7-3-2-6-10(11)14-15-16/h3-16,18,24-27,33-34H,17H2,1-2H3,(H,31,35,36);1-8H,(H,17,18)/t24-,25+,26-,27?;/m0./s1
• InChIKey: ZHEZLSODPDGIDN-UEABHLIKSA-N
• XLogP: 5.59
• TPSA: 200.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.23
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 70123250) is benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(c2ccccc2)(c2ccccc2)C(O)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1.O=P(O)(Oc1ccccc1Cl)On1nnc2ccccc21.

What is the InChIKey of benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is ZHEZLSODPDGIDN-UEABHLIKSA-N. The full InChI is InChI=1S/C30H30N2O6.C12H9ClN3O4P/c1-19-18-32(29(36)31-28(19)35)25-17-24(33)26(38-25)27(34)30(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(37-2)16-14-22;13-9-5-1-4-8-12(9)19-21(17,18)20-16-11-7-3-2-6-10(11)14-15-16/h3-16,18,24-27,33-34H,17H2,1-2H3,(H,31,35,36);1-8H,(H,17,18)/t24-,25+,26-,27?;/m0./s1.

What are the key properties of benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 840.23 g/mol, XLogP of 5.59, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70123250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).