prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

C20H25N6O5P — CID 134219056

IUPACprop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILESC=CCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C20H25N6O5P/c1-4-10-29-20(27)15(3)25-32(28,31-16-8-6-5-7-9-16)30-14(2)11-26-13-24-17-18(21)22-12-23-19(17)26/h4-9,12-15H,1,10-11H2,2-3H3,(H,25,28)(H2,21,22,23)/t14-,15+,32+/m1/s1
InChIKeyRHKPMUCNKDDYKP-CZVZCILPSA-N
MW460.43 g/mol
LogP2.71
Rot. Bonds11

About prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134219056) has the molecular formula C20H25N6O5P and a molecular weight of 460.43 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
PubChem CID134219056
Molecular FormulaC20H25N6O5P
Molecular Weight460.43 g/mol
Exact Mass460.16
IUPAC Nameprop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILESC=CCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C20H25N6O5P/c1-4-10-29-20(27)15(3)25-32(28,31-16-8-6-5-7-9-16)30-14(2)11-26-13-24-17-18(21)22-12-23-19(17)26/h4-9,12-15H,1,10-11H2,2-3H3,(H,25,28)(H2,21,22,23)/t14-,15+,32+/m1/s1
InChIKeyRHKPMUCNKDDYKP-CZVZCILPSA-N
XLogP2.71
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
(E)-but-2-enedioic acid;bis(propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)
CID 71492247
(E)-but-2-enedioic acid;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 68516365
(E)-but-2-enedioic acid;propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 155433806
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate
CID 126629594
prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134215241
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
(E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 138556257
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 134219056) is prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is C=CCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H](C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is RHKPMUCNKDDYKP-CZVZCILPSA-N. The full InChI is InChI=1S/C20H25N6O5P/c1-4-10-29-20(27)15(3)25-32(28,31-16-8-6-5-7-9-16)30-14(2)11-26-13-24-17-18(21)22-12-23-19(17)26/h4-9,12-15H,1,10-11H2,2-3H3,(H,25,28)(H2,21,22,23)/t14-,15+,32+/m1/s1.
What are the key properties of prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 460.43 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134219056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).