2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

C29H37N6O7P — CID 150555074

IUPAC2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](C)C(=O)OCCOCCOCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C29H37N6O7P/c1-22(17-35-20-33-26-27(30)31-19-32-28(26)35)41-21-43(37,42-25-11-7-4-8-12-25)34-23(2)29(36)40-16-15-38-13-14-39-18-24-9-5-3-6-10-24/h3-12,19-20,22-23H,13-18,21H2,1-2H3,(H,34,37)(H2,30,31,32)/t22-,23+,43?/m1/s1
InChIKeyIIRDWMBKKNKHFB-QVFNTHSGSA-N
MW612.62 g/mol
LogP3.80
Rot. Bonds18

About 2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 150555074) has the molecular formula C29H37N6O7P and a molecular weight of 612.62 g/mol. Its IUPAC name is 2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID150555074
Molecular FormulaC29H37N6O7P
Molecular Weight612.62 g/mol
Exact Mass612.25
IUPAC Name2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](C)C(=O)OCCOCCOCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C29H37N6O7P/c1-22(17-35-20-33-26-27(30)31-19-32-28(26)35)41-21-43(37,42-25-11-7-4-8-12-25)34-23(2)29(36)40-16-15-38-13-14-39-18-24-9-5-3-6-10-24/h3-12,19-20,22-23H,13-18,21H2,1-2H3,(H,34,37)(H2,30,31,32)/t22-,23+,43?/m1/s1
InChIKeyIIRDWMBKKNKHFB-QVFNTHSGSA-N
XLogP3.80
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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
(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
(E)-but-2-enedioic acid;propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 155433806
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
(E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 138556257
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672
methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 5482363
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate
CID 145420707
propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 152908483

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 150555074) is 2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](C)C(=O)OCCOCCOCc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is IIRDWMBKKNKHFB-QVFNTHSGSA-N. The full InChI is InChI=1S/C29H37N6O7P/c1-22(17-35-20-33-26-27(30)31-19-32-28(26)35)41-21-43(37,42-25-11-7-4-8-12-25)34-23(2)29(36)40-16-15-38-13-14-39-18-24-9-5-3-6-10-24/h3-12,19-20,22-23H,13-18,21H2,1-2H3,(H,34,37)(H2,30,31,32)/t22-,23+,43?/m1/s1.
What are the key properties of 2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 612.62 g/mol, XLogP of 3.80, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 150555074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).