[2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate

C18H21N5O5 — CID 102282861

IUPAC[2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate
SMILESCOc1ccccc1OCC(O)COC(=O)CCn1cnc2c(N)ncnc21
InChIInChI=1S/C18H21N5O5/c1-26-13-4-2-3-5-14(13)27-8-12(24)9-28-15(25)6-7-23-11-22-16-17(19)20-10-21-18(16)23/h2-5,10-12,24H,6-9H2,1H3,(H2,19,20,21)
InChIKeyFVBWWTHQVDOKBP-UHFFFAOYSA-N
MW387.40 g/mol
LogP0.79
Rot. Bonds9

About [2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate

[2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate (PubChem CID 102282861) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate
PubChem CID102282861
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name[2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate
SMILESCOc1ccccc1OCC(O)COC(=O)CCn1cnc2c(N)ncnc21
InChIInChI=1S/C18H21N5O5/c1-26-13-4-2-3-5-14(13)27-8-12(24)9-28-15(25)6-7-23-11-22-16-17(19)20-10-21-18(16)23/h2-5,10-12,24H,6-9H2,1H3,(H2,19,20,21)
InChIKeyFVBWWTHQVDOKBP-UHFFFAOYSA-N
XLogP0.79
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate?
The IUPAC name of [2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate (CID 102282861) is [2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate.
What is the SMILES notation for [2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate?
The canonical SMILES for [2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate is COc1ccccc1OCC(O)COC(=O)CCn1cnc2c(N)ncnc21.
What is the InChIKey of [2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate?
The InChIKey is FVBWWTHQVDOKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-26-13-4-2-3-5-14(13)27-8-12(24)9-28-15(25)6-7-23-11-22-16-17(19)20-10-21-18(16)23/h2-5,10-12,24H,6-9H2,1H3,(H2,19,20,21).
What are the key properties of [2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate?
[2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate has a molecular weight of 387.40 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate is sourced from PubChem (CID 102282861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).