propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate

C22H31N6O4P — CID 126629594

IUPACpropan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(CC[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C22H31N6O4P/c1-15(2)31-22(29)17(4)27-33(30,32-18-8-6-5-7-9-18)11-10-16(3)12-28-14-26-19-20(23)24-13-25-21(19)28/h5-9,13-17H,10-12H2,1-4H3,(H,27,30)(H2,23,24,25)/t16-,17-,33?/m0/s1
InChIKeyGKAIJDSLWDRCLK-TUBSDBEDSA-N
MW474.50 g/mol
LogP3.64
Rot. Bonds11

About propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 126629594) has the molecular formula C22H31N6O4P and a molecular weight of 474.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID126629594
Molecular FormulaC22H31N6O4P
Molecular Weight474.50 g/mol
Exact Mass474.21
IUPAC Namepropan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(CC[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C22H31N6O4P/c1-15(2)31-22(29)17(4)27-33(30,32-18-8-6-5-7-9-18)11-10-16(3)12-28-14-26-19-20(23)24-13-25-21(19)28/h5-9,13-17H,10-12H2,1-4H3,(H,27,30)(H2,23,24,25)/t16-,17-,33?/m0/s1
InChIKeyGKAIJDSLWDRCLK-TUBSDBEDSA-N
XLogP3.64
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672
propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 152908483
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 134219056
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate
CID 145420707
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-ethoxyphosphoryl]amino]propanoate
CID 163197549
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate (CID 126629594) is propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(CC[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is GKAIJDSLWDRCLK-TUBSDBEDSA-N. The full InChI is InChI=1S/C22H31N6O4P/c1-15(2)31-22(29)17(4)27-33(30,32-18-8-6-5-7-9-18)11-10-16(3)12-28-14-26-19-20(23)24-13-25-21(19)28/h5-9,13-17H,10-12H2,1-4H3,(H,27,30)(H2,23,24,25)/t16-,17-,33?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 474.50 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126629594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).