ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate

C18H28N5O6P — CID 175761246

IUPACethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)CC1COP(=O)(COC(C)Cn2cnc3c(N)ncnc32)OC1
InChIInChI=1S/C18H28N5O6P/c1-4-26-18(24)12(2)5-14-7-28-30(25,29-8-14)11-27-13(3)6-23-10-22-15-16(19)20-9-21-17(15)23/h9-10,12-14H,4-8,11H2,1-3H3,(H2,19,20,21)/t12-,13?,14?,30?/m1/s1
InChIKeyCUBOLDOCZMTHHK-PJIOYDAISA-N
MW441.43 g/mol
LogP2.22
Rot. Bonds9

About ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate

ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate (PubChem CID 175761246) has the molecular formula C18H28N5O6P and a molecular weight of 441.43 g/mol. Its IUPAC name is ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate
PubChem CID175761246
Molecular FormulaC18H28N5O6P
Molecular Weight441.43 g/mol
Exact Mass441.18
IUPAC Nameethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)CC1COP(=O)(COC(C)Cn2cnc3c(N)ncnc32)OC1
InChIInChI=1S/C18H28N5O6P/c1-4-26-18(24)12(2)5-14-7-28-30(25,29-8-14)11-27-13(3)6-23-10-22-15-16(19)20-9-21-17(15)23/h9-10,12-14H,4-8,11H2,1-3H3,(H2,19,20,21)/t12-,13?,14?,30?/m1/s1
InChIKeyCUBOLDOCZMTHHK-PJIOYDAISA-N
XLogP2.22
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate (CID 175761246) is ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate is CCOC(=O)[C@H](C)CC1COP(=O)(COC(C)Cn2cnc3c(N)ncnc32)OC1.
What is the InChIKey of ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate?
The InChIKey is CUBOLDOCZMTHHK-PJIOYDAISA-N. The full InChI is InChI=1S/C18H28N5O6P/c1-4-26-18(24)12(2)5-14-7-28-30(25,29-8-14)11-27-13(3)6-23-10-22-15-16(19)20-9-21-17(15)23/h9-10,12-14H,4-8,11H2,1-3H3,(H2,19,20,21)/t12-,13?,14?,30?/m1/s1.
What are the key properties of ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate?
ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate has a molecular weight of 441.43 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]-2-methylpropanoate is sourced from PubChem (CID 175761246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).