propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate

C25H37N6O4P — CID 166877392

IUPACpropan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate
SMILESCNc1ncnc2c1ncn2CCC(COP(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)C(C)C
InChIInChI=1S/C25H37N6O4P/c1-17(2)20(12-13-31-16-29-22-23(26-6)27-15-28-24(22)31)14-33-36(35-21-10-8-7-9-11-21)30-19(5)25(32)34-18(3)4/h7-11,15-20,30H,12-14H2,1-6H3,(H,26,27,28)/t19-,20?,36?/m0/s1
InChIKeyLZJFVBZZHBRKGV-TWDGFOQYSA-N
MW516.58 g/mol
LogP4.78
Rot. Bonds14

About propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate

propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate (PubChem CID 166877392) has the molecular formula C25H37N6O4P and a molecular weight of 516.58 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate
PubChem CID166877392
Molecular FormulaC25H37N6O4P
Molecular Weight516.58 g/mol
Exact Mass516.26
IUPAC Namepropan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate
SMILESCNc1ncnc2c1ncn2CCC(COP(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)C(C)C
InChIInChI=1S/C25H37N6O4P/c1-17(2)20(12-13-31-16-29-22-23(26-6)27-15-28-24(22)31)14-33-36(35-21-10-8-7-9-11-21)30-19(5)25(32)34-18(3)4/h7-11,15-20,30H,12-14H2,1-6H3,(H,26,27,28)/t19-,20?,36?/m0/s1
InChIKeyLZJFVBZZHBRKGV-TWDGFOQYSA-N
XLogP4.78
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 134425230
9-(3,4-dimethoxybutyl)-N-methylpurin-6-amine
CID 164882038
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672
propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate
CID 126629594
propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate
CID 168931450
propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 152908483
CID 166018299
CID 166018299
ethane;propan-2-yl (2R)-2-[[methyl(phenoxy)phosphanyl]amino]propanoate
CID 144948822
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 177345570
(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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate (CID 166877392) is propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate is CNc1ncnc2c1ncn2CCC(COP(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)C(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate?
The InChIKey is LZJFVBZZHBRKGV-TWDGFOQYSA-N. The full InChI is InChI=1S/C25H37N6O4P/c1-17(2)20(12-13-31-16-29-22-23(26-6)27-15-28-24(22)31)14-33-36(35-21-10-8-7-9-11-21)30-19(5)25(32)34-18(3)4/h7-11,15-20,30H,12-14H2,1-6H3,(H,26,27,28)/t19-,20?,36?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate?
propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate has a molecular weight of 516.58 g/mol, XLogP of 4.78, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 166877392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).