benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate

C23H28N5O6P — CID 90468402

IUPACbenzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(COCCOc1cc(N)nc(N)n1)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N5O6P/c1-17(22(29)33-15-18-8-4-2-5-9-18)28-35(30,34-19-10-6-3-7-11-19)16-31-12-13-32-21-14-20(24)26-23(25)27-21/h2-11,14,17H,12-13,15-16H2,1H3,(H,28,30)(H4,24,25,26,27)/t17-,35?/m0/s1
InChIKeyBVFVVUPYNRZEMW-VCXWBMQSSA-N
MW501.48 g/mol
LogP2.99
Rot. Bonds13

About benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 90468402) has the molecular formula C23H28N5O6P and a molecular weight of 501.48 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID90468402
Molecular FormulaC23H28N5O6P
Molecular Weight501.48 g/mol
Exact Mass501.18
IUPAC Namebenzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(COCCOc1cc(N)nc(N)n1)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N5O6P/c1-17(22(29)33-15-18-8-4-2-5-9-18)28-35(30,34-19-10-6-3-7-11-19)16-31-12-13-32-21-14-20(24)26-23(25)27-21/h2-11,14,17H,12-13,15-16H2,1H3,(H,28,30)(H4,24,25,26,27)/t17-,35?/m0/s1
InChIKeyBVFVVUPYNRZEMW-VCXWBMQSSA-N
XLogP2.99
TPSA160.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate (CID 90468402) is benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(COCCOc1cc(N)nc(N)n1)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is BVFVVUPYNRZEMW-VCXWBMQSSA-N. The full InChI is InChI=1S/C23H28N5O6P/c1-17(22(29)33-15-18-8-4-2-5-9-18)28-35(30,34-19-10-6-3-7-11-19)16-31-12-13-32-21-14-20(24)26-23(25)27-21/h2-11,14,17H,12-13,15-16H2,1H3,(H,28,30)(H4,24,25,26,27)/t17-,35?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 501.48 g/mol, XLogP of 2.99, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90468402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).