ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate

C18H30N5O5P — CID 156726757

IUPACethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)CC1COP(COC(C)Cn2cnc3c2NCN=C3N)OC1
InChIInChI=1S/C18H30N5O5P/c1-4-25-18(24)12(2)5-14-7-27-29(28-8-14)11-26-13(3)6-23-10-22-15-16(19)20-9-21-17(15)23/h10,12-14,21H,4-9,11H2,1-3H3,(H2,19,20)
InChIKeyNEKXVJMACQQARI-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.90
Rot. Bonds9

About ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate

ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate (PubChem CID 156726757) has the molecular formula C18H30N5O5P and a molecular weight of 427.44 g/mol. Its IUPAC name is ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate
PubChem CID156726757
Molecular FormulaC18H30N5O5P
Molecular Weight427.44 g/mol
Exact Mass427.20
IUPAC Nameethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)CC1COP(COC(C)Cn2cnc3c2NCN=C3N)OC1
InChIInChI=1S/C18H30N5O5P/c1-4-25-18(24)12(2)5-14-7-27-29(28-8-14)11-26-13(3)6-23-10-22-15-16(19)20-9-21-17(15)23/h10,12-14,21H,4-9,11H2,1-3H3,(H2,19,20)
InChIKeyNEKXVJMACQQARI-UHFFFAOYSA-N
XLogP1.90
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[2-[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]propanoate
CID 156283860
isopropyl 3-[2-[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]propanoate
CID 156283861
ethyl 3-[2-[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]propanoate
CID 156283866
Propan-2-yl 3-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]propanoate
CID 156283874
2-[2-[1-(6-Amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde;2-methoxypropane
CID 156726763
ethyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]-2-methylpropanoate
CID 156726781
tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]propanoate
CID 156726806
ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]-2-methylpropanoate
CID 175761246
2-[2-[1-(6-Amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde
CID 156726764

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate (CID 156726757) is ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate is CCOC(=O)C(C)CC1COP(COC(C)Cn2cnc3c2NCN=C3N)OC1.
What is the InChIKey of ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate?
The InChIKey is NEKXVJMACQQARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O5P/c1-4-25-18(24)12(2)5-14-7-27-29(28-8-14)11-26-13(3)6-23-10-22-15-16(19)20-9-21-17(15)23/h10,12-14,21H,4-9,11H2,1-3H3,(H2,19,20).
What are the key properties of ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate?
ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate has a molecular weight of 427.44 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate is sourced from PubChem (CID 156726757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).