propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate

C21H29N6O5P — CID 134409236

IUPACpropan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
SMILESCC(C)OC(=O)CN[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCc1ccccc1
InChIInChI=1S/C21H29N6O5P/c1-15(2)32-18(28)9-26-33(29,31-11-17-7-5-4-6-8-17)14-30-16(3)10-27-13-25-19-20(22)23-12-24-21(19)27/h4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29)(H2,22,23,24)/t16-,33-/m1/s1
InChIKeyVUJHZOHASKCDQV-RCUPCANXSA-N
MW476.47 g/mol
LogP2.72
Rot. Bonds12

About propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate (PubChem CID 134409236) has the molecular formula C21H29N6O5P and a molecular weight of 476.47 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
PubChem CID134409236
Molecular FormulaC21H29N6O5P
Molecular Weight476.47 g/mol
Exact Mass476.19
IUPAC Namepropan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
SMILESCC(C)OC(=O)CN[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCc1ccccc1
InChIInChI=1S/C21H29N6O5P/c1-15(2)32-18(28)9-26-33(29,31-11-17-7-5-4-6-8-17)14-30-16(3)10-27-13-25-19-20(22)23-12-24-21(19)27/h4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29)(H2,22,23,24)/t16-,33-/m1/s1
InChIKeyVUJHZOHASKCDQV-RCUPCANXSA-N
XLogP2.72
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate with MolForge

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Related Compounds

benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134490297
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 166551708
ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate
CID 166551600
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-ethoxyphosphoryl]amino]propanoate
CID 163197549
propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate
CID 135147484
(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
1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid
CID 166728501
(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;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 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate (CID 134409236) is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate is CC(C)OC(=O)CN[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate?
The InChIKey is VUJHZOHASKCDQV-RCUPCANXSA-N. The full InChI is InChI=1S/C21H29N6O5P/c1-15(2)32-18(28)9-26-33(29,31-11-17-7-5-4-6-8-17)14-30-16(3)10-27-13-25-19-20(22)23-12-24-21(19)27/h4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29)(H2,22,23,24)/t16-,33-/m1/s1.
What are the key properties of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate?
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate has a molecular weight of 476.47 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate is sourced from PubChem (CID 134409236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).