[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate

C35H41N2O10P — CID 150719108

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 150719108) has the molecular formula C35H41N2O10P and a molecular weight of 680.69 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 150719108
• Molecular Formula: C35H41N2O10P
• Molecular Weight: 680.69 g/mol
• Exact Mass: 680.25
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
• SMILES: CCCCCc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C35H41N2O10P/c1-4-5-7-10-24-22-37(34(39)36-33(24)38)32-21-30(47-48(40,41)42)31(46-32)23-45-35(25-11-8-6-9-12-25,26-13-17-28(43-2)18-14-26)27-15-19-29(44-3)20-16-27/h6,8-9,11-20,22,30-32H,4-5,7,10,21,23H2,1-3H3,(H,36,38,39)(H2,40,41,42)/t30-,31+,32+/m0/s1
• InChIKey: JPMIIHCPFLFLHV-DCMFLLSESA-N
• XLogP: 5.06
• TPSA: 158.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate (CID 150719108) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate is CCCCCc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is JPMIIHCPFLFLHV-DCMFLLSESA-N. The full InChI is InChI=1S/C35H41N2O10P/c1-4-5-7-10-24-22-37(34(39)36-33(24)38)32-21-30(47-48(40,41)42)31(46-32)23-45-35(25-11-8-6-9-12-25,26-13-17-28(43-2)18-14-26)27-15-19-29(44-3)20-16-27/h6,8-9,11-20,22,30-32H,4-5,7,10,21,23H2,1-3H3,(H,36,38,39)(H2,40,41,42)/t30-,31+,32+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 680.69 g/mol, XLogP of 5.06, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 150719108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).