benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate

C26H29N6O5P — CID 90468401

IUPACbenzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N6O5P/c1-19(24(33)35-15-20-8-4-2-5-9-20)31-38(34,37-21-10-6-3-7-11-21)18-36-26(12-13-26)16-32-17-29-22-14-28-25(27)30-23(22)32/h2-11,14,17,19H,12-13,15-16,18H2,1H3,(H,31,34)(H2,27,28,30)/t19-,38?/m0/s1
InChIKeyAOCAFISGJCKFQB-BLVCMUQISA-N
MW536.53 g/mol
LogP3.91
Rot. Bonds12

About benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 90468401) has the molecular formula C26H29N6O5P and a molecular weight of 536.53 g/mol. Its IUPAC name is benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID90468401
Molecular FormulaC26H29N6O5P
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Namebenzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N6O5P/c1-19(24(33)35-15-20-8-4-2-5-9-20)31-38(34,37-21-10-6-3-7-11-21)18-36-26(12-13-26)16-32-17-29-22-14-28-25(27)30-23(22)32/h2-11,14,17,19H,12-13,15-16,18H2,1H3,(H,31,34)(H2,27,28,30)/t19-,38?/m0/s1
InChIKeyAOCAFISGJCKFQB-BLVCMUQISA-N
XLogP3.91
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 90468402
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid
CID 24864125
[1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid
CID 68980940
[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium
CID 163807137
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid
CID 67522938
2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 159087368
ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 170738027
ethyl 2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 134182935
[2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 11330557

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 90468401) is benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is AOCAFISGJCKFQB-BLVCMUQISA-N. The full InChI is InChI=1S/C26H29N6O5P/c1-19(24(33)35-15-20-8-4-2-5-9-20)31-38(34,37-21-10-6-3-7-11-21)18-36-26(12-13-26)16-32-17-29-22-14-28-25(27)30-23(22)32/h2-11,14,17,19H,12-13,15-16,18H2,1H3,(H,31,34)(H2,27,28,30)/t19-,38?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 536.53 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90468401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).