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

C25H29N6O5P — CID 134490297

IUPACbenzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OC[P@@](=O)(NCC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H29N6O5P/c1-19(13-31-17-29-23-24(26)27-16-28-25(23)31)35-18-37(33,36-15-21-10-6-3-7-11-21)30-12-22(32)34-14-20-8-4-2-5-9-20/h2-11,16-17,19H,12-15,18H2,1H3,(H,30,33)(H2,26,27,28)/t19-,37+/m1/s1
InChIKeyNDOGADWVVYOATI-JGEXTMCWSA-N
MW524.52 g/mol
LogP3.51
Rot. Bonds13

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

benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate (PubChem CID 134490297) has the molecular formula C25H29N6O5P and a molecular weight of 524.52 g/mol. Its IUPAC name is benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
PubChem CID134490297
Molecular FormulaC25H29N6O5P
Molecular Weight524.52 g/mol
Exact Mass524.19
IUPAC Namebenzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OC[P@@](=O)(NCC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H29N6O5P/c1-19(13-31-17-29-23-24(26)27-16-28-25(23)31)35-18-37(33,36-15-21-10-6-3-7-11-21)30-12-22(32)34-14-20-8-4-2-5-9-20/h2-11,16-17,19H,12-15,18H2,1H3,(H,30,33)(H2,26,27,28)/t19-,37+/m1/s1
InChIKeyNDOGADWVVYOATI-JGEXTMCWSA-N
XLogP3.51
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134409236
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
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;oxalic acid
CID 56961670
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
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 5482363
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
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate?
The IUPAC name of benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate (CID 134490297) is benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate.
What is the SMILES notation for benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate?
The canonical SMILES for benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate is C[C@H](Cn1cnc2c(N)ncnc21)OC[P@@](=O)(NCC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate?
The InChIKey is NDOGADWVVYOATI-JGEXTMCWSA-N. The full InChI is InChI=1S/C25H29N6O5P/c1-19(13-31-17-29-23-24(26)27-16-28-25(23)31)35-18-37(33,36-15-21-10-6-3-7-11-21)30-12-22(32)34-14-20-8-4-2-5-9-20/h2-11,16-17,19H,12-15,18H2,1H3,(H,30,33)(H2,26,27,28)/t19-,37+/m1/s1.
What are the key properties of benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate?
benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate has a molecular weight of 524.52 g/mol, XLogP of 3.51, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate is sourced from PubChem (CID 134490297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).