[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid

C30H33AsN3O6P — CID 173215795

IUPAC[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid
SMILESCOc1ccc(C([AsH]C[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(N)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H33AsN3O6P/c1-20-19-34(29(36)33-28(20)35)27-17-25(40-41(32)37)26(39-27)18-31-30(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(38-2)16-14-23/h3-16,19,25-27,31,37H,17-18,32H2,1-2H3,(H,33,35,36)/t25-,26+,27+,41?/m0/s1
InChIKeyZVZQTLFONKVNSG-UDWGBEOPSA-N
MW637.51 g/mol
LogP3.55
Rot. Bonds10

About [(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid

[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid (PubChem CID 173215795) has the molecular formula C30H33AsN3O6P and a molecular weight of 637.51 g/mol. Its IUPAC name is [(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid.

Molecular Properties

Compound Name[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid
PubChem CID173215795
Molecular FormulaC30H33AsN3O6P
Molecular Weight637.51 g/mol
Exact Mass637.13
IUPAC Name[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid
SMILESCOc1ccc(C([AsH]C[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(N)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H33AsN3O6P/c1-20-19-34(29(36)33-28(20)35)27-17-25(40-41(32)37)26(39-27)18-31-30(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(38-2)16-14-23/h3-16,19,25-27,31,37H,17-18,32H2,1-2H3,(H,33,35,36)/t25-,26+,27+,41?/m0/s1
InChIKeyZVZQTLFONKVNSG-UDWGBEOPSA-N
XLogP3.55
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.51
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 50989243
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[4-hydroxy-5-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 623452
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite
CID 11147235
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11556527
1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158702146
[(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium
CID 132562377
[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate
CID 10628587
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid
CID 67840180
[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methoxyphosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11803975
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid?
The IUPAC name of [(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid (CID 173215795) is [(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid.
What is the SMILES notation for [(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid?
The canonical SMILES for [(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid is COc1ccc(C([AsH]C[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(N)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid?
The InChIKey is ZVZQTLFONKVNSG-UDWGBEOPSA-N. The full InChI is InChI=1S/C30H33AsN3O6P/c1-20-19-34(29(36)33-28(20)35)27-17-25(40-41(32)37)26(39-27)18-31-30(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(38-2)16-14-23/h3-16,19,25-27,31,37H,17-18,32H2,1-2H3,(H,33,35,36)/t25-,26+,27+,41?/m0/s1.
What are the key properties of [(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid?
[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid has a molecular weight of 637.51 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid is sourced from PubChem (CID 173215795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).