propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate

C20H27N6O5P — CID 130441672

IUPACpropan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C20H27N6O5P/c1-14(2)30-20(27)15(3)25-32(28,31-16-7-5-4-6-8-16)13-29-10-9-26-12-24-17-18(21)22-11-23-19(17)26/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,25,28)(H2,21,22,23)
InChIKeyZBLCZUWQCGNTJF-UHFFFAOYSA-N
MW462.45 g/mol
LogP2.58
Rot. Bonds11

About propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 130441672) has the molecular formula C20H27N6O5P and a molecular weight of 462.45 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID130441672
Molecular FormulaC20H27N6O5P
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC Namepropan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C20H27N6O5P/c1-14(2)30-20(27)15(3)25-32(28,31-16-7-5-4-6-8-16)13-29-10-9-26-12-24-17-18(21)22-11-23-19(17)26/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,25,28)(H2,21,22,23)
InChIKeyZBLCZUWQCGNTJF-UHFFFAOYSA-N
XLogP2.58
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate
CID 166551600
(E)-but-2-enedioic acid;propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 155433806
(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
propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate
CID 126629594
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
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
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate
CID 145420707
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 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate (CID 130441672) is propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ZBLCZUWQCGNTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N6O5P/c1-14(2)30-20(27)15(3)25-32(28,31-16-7-5-4-6-8-16)13-29-10-9-26-12-24-17-18(21)22-11-23-19(17)26/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,25,28)(H2,21,22,23).
What are the key properties of propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 462.45 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130441672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).