[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate

C43H39N4O12P — CID 10985850

About [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate (PubChem CID 10985850) has the molecular formula C43H39N4O12P and a molecular weight of 834.78 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate
• PubChem CID: 10985850
• Molecular Formula: C43H39N4O12P
• Molecular Weight: 834.78 g/mol
• Exact Mass: 834.23
• IUPAC Name: [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C43H39N4O12P/c1-54-34-19-13-31(14-20-34)43(30-11-7-4-8-12-30,32-15-21-35(55-2)22-16-32)56-28-38-37(59-60(52,53)58-36-23-17-33(18-24-36)47(50)51)27-40(57-38)46-26-25-39(45-42(46)49)44-41(48)29-9-5-3-6-10-29/h3-26,37-38,40H,27-28H2,1-2H3,(H,52,53)(H,44,45,48,49)/t37-,38+,40+/m0/s1
• InChIKey: JNHHIYPSYPOCCF-PQTOBSADSA-N
• XLogP: 7.28
• TPSA: 199.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.78
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate (CID 10985850) is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate?

The InChIKey is JNHHIYPSYPOCCF-PQTOBSADSA-N. The full InChI is InChI=1S/C43H39N4O12P/c1-54-34-19-13-31(14-20-34)43(30-11-7-4-8-12-30,32-15-21-35(55-2)22-16-32)56-28-38-37(59-60(52,53)58-36-23-17-33(18-24-36)47(50)51)27-40(57-38)46-26-25-39(45-42(46)49)44-41(48)29-9-5-3-6-10-29/h3-26,37-38,40H,27-28H2,1-2H3,(H,52,53)(H,44,45,48,49)/t37-,38+,40+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate?

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate has a molecular weight of 834.78 g/mol, XLogP of 7.28, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate is sourced from PubChem (CID 10985850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).