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

C19H28N7O5P — CID 137359253

IUPAC2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C)C(=O)O)ON=C(C1CC1)C1CC1
InChIInChI=1S/C19H28N7O5P/c1-11(7-26-9-23-16-17(20)21-8-22-18(16)26)30-10-32(29,25-12(2)19(27)28)31-24-15(13-3-4-13)14-5-6-14/h8-9,11-14H,3-7,10H2,1-2H3,(H,25,29)(H,27,28)(H2,20,21,22)
InChIKeyOAUWPVBSCNIKBX-UHFFFAOYSA-N
MW465.45 g/mol
LogP2.22
Rot. Bonds12

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

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid (PubChem CID 137359253) has the molecular formula C19H28N7O5P and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid
PubChem CID137359253
Molecular FormulaC19H28N7O5P
Molecular Weight465.45 g/mol
Exact Mass465.19
IUPAC Name2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C)C(=O)O)ON=C(C1CC1)C1CC1
InChIInChI=1S/C19H28N7O5P/c1-11(7-26-9-23-16-17(20)21-8-22-18(16)26)30-10-32(29,25-12(2)19(27)28)31-24-15(13-3-4-13)14-5-6-14/h8-9,11-14H,3-7,10H2,1-2H3,(H,25,29)(H,27,28)(H2,20,21,22)
InChIKeyOAUWPVBSCNIKBX-UHFFFAOYSA-N
XLogP2.22
TPSA166.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 52.22
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'}

Analyze 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid 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 (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate
CID 129270360
(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid
CID 137359232
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-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-ethoxyphosphoryl]amino]propanoate
CID 163197549
2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoic acid
CID 137359146
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate
CID 175674530
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
CID 155885364
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]phosphonamidic acid
CID 126568925
cyclopentyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 166551668
(E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 138556257

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid?
The IUPAC name of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid (CID 137359253) is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid?
The canonical SMILES for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C)C(=O)O)ON=C(C1CC1)C1CC1.
What is the InChIKey of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid?
The InChIKey is OAUWPVBSCNIKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N7O5P/c1-11(7-26-9-23-16-17(20)21-8-22-18(16)26)30-10-32(29,25-12(2)19(27)28)31-24-15(13-3-4-13)14-5-6-14/h8-9,11-14H,3-7,10H2,1-2H3,(H,25,29)(H,27,28)(H2,20,21,22).
What are the key properties of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid?
2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid has a molecular weight of 465.45 g/mol, XLogP of 2.22, 12 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-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 137359253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).