ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate

C21H29N6O6P — CID 118968037

IUPACethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/C21H29N6O6P/c1-4-32-20(28)15(2)26-34(29,33-12-16-8-6-5-7-9-16)14-31-11-10-27-13-23-17-18(27)24-21(22)25-19(17)30-3/h5-9,13,15H,4,10-12,14H2,1-3H3,(H,26,29)(H2,22,24,25)/t15-,34?/m1/s1
InChIKeyKPMZIODFDFHILT-FMGWZVQMSA-N
MW492.47 g/mol
LogP2.34
Rot. Bonds13

About ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate

ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate (PubChem CID 118968037) has the molecular formula C21H29N6O6P and a molecular weight of 492.47 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
PubChem CID118968037
Molecular FormulaC21H29N6O6P
Molecular Weight492.47 g/mol
Exact Mass492.19
IUPAC Nameethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/C21H29N6O6P/c1-4-32-20(28)15(2)26-34(29,33-12-16-8-6-5-7-9-16)14-31-11-10-27-13-23-17-18(27)24-21(22)25-19(17)30-3/h5-9,13,15H,4,10-12,14H2,1-3H3,(H,26,29)(H2,22,24,25)/t15-,34?/m1/s1
InChIKeyKPMZIODFDFHILT-FMGWZVQMSA-N
XLogP2.34
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate (CID 118968037) is ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate is CCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1.
What is the InChIKey of ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The InChIKey is KPMZIODFDFHILT-FMGWZVQMSA-N. The full InChI is InChI=1S/C21H29N6O6P/c1-4-32-20(28)15(2)26-34(29,33-12-16-8-6-5-7-9-16)14-31-11-10-27-13-23-17-18(27)24-21(22)25-19(17)30-3/h5-9,13,15H,4,10-12,14H2,1-3H3,(H,26,29)(H2,22,24,25)/t15-,34?/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate has a molecular weight of 492.47 g/mol, XLogP of 2.34, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118968037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).