2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid

C16H26N7O5P — CID 137359146

IUPAC2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid
SMILESCC(C)=NOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)O
InChIInChI=1S/C16H26N7O5P/c1-10(2)21-28-29(26,22-16(4,5)15(24)25)9-27-11(3)6-23-8-20-12-13(17)18-7-19-14(12)23/h7-8,11H,6,9H2,1-5H3,(H,22,26)(H,24,25)(H2,17,18,19)
InChIKeyZFIDLXSXYXELIO-UHFFFAOYSA-N
MW427.40 g/mol
LogP1.83
Rot. Bonds10

About 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid (PubChem CID 137359146) has the molecular formula C16H26N7O5P and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid
PubChem CID137359146
Molecular FormulaC16H26N7O5P
Molecular Weight427.40 g/mol
Exact Mass427.17
IUPAC Name2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid
SMILESCC(C)=NOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)O
InChIInChI=1S/C16H26N7O5P/c1-10(2)21-28-29(26,22-16(4,5)15(24)25)9-27-11(3)6-23-8-20-12-13(17)18-7-19-14(12)23/h7-8,11H,6,9H2,1-5H3,(H,22,26)(H,24,25)(H2,17,18,19)
InChIKeyZFIDLXSXYXELIO-UHFFFAOYSA-N
XLogP1.83
TPSA166.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid
CID 166728538
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756607
propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate
CID 135147505
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
CID 139431352
2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756593
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate
CID 129248967
2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid
CID 137359253
2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756682
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756745

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid (CID 137359146) is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid is CC(C)=NOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid?
The InChIKey is ZFIDLXSXYXELIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N7O5P/c1-10(2)21-28-29(26,22-16(4,5)15(24)25)9-27-11(3)6-23-8-20-12-13(17)18-7-19-14(12)23/h7-8,11H,6,9H2,1-5H3,(H,22,26)(H,24,25)(H2,17,18,19).
What are the key properties of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid?
2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 427.40 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 137359146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).