2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid

C25H39N4O8P — CID 66609413

IUPAC2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid
SMILESCCCCOc1nc(N)nc(C)c1Cc1ccc(CC(=O)NCCOCCOCCP(=O)(O)O)cc1OC
InChIInChI=1S/C25H39N4O8P/c1-4-5-9-37-24-21(18(2)28-25(26)29-24)17-20-7-6-19(15-22(20)34-3)16-23(30)27-8-10-35-11-12-36-13-14-38(31,32)33/h6-7,15H,4-5,8-14,16-17H2,1-3H3,(H,27,30)(H2,26,28,29)(H2,31,32,33)
InChIKeyJHLJMFMHAOTTRR-UHFFFAOYSA-N
MW554.58 g/mol
LogP2.02
Rot. Bonds18

About 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 66609413) has the molecular formula C25H39N4O8P and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid
PubChem CID66609413
Molecular FormulaC25H39N4O8P
Molecular Weight554.58 g/mol
Exact Mass554.25
IUPAC Name2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid
SMILESCCCCOc1nc(N)nc(C)c1Cc1ccc(CC(=O)NCCOCCOCCP(=O)(O)O)cc1OC
InChIInChI=1S/C25H39N4O8P/c1-4-5-9-37-24-21(18(2)28-25(26)29-24)17-20-7-6-19(15-22(20)34-3)16-23(30)27-8-10-35-11-12-36-13-14-38(31,32)33/h6-7,15H,4-5,8-14,16-17H2,1-3H3,(H,27,30)(H2,26,28,29)(H2,31,32,33)
InChIKeyJHLJMFMHAOTTRR-UHFFFAOYSA-N
XLogP2.02
TPSA175.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid?
The IUPAC name of 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid (CID 66609413) is 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid?
The canonical SMILES for 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid is CCCCOc1nc(N)nc(C)c1Cc1ccc(CC(=O)NCCOCCOCCP(=O)(O)O)cc1OC.
What is the InChIKey of 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid?
The InChIKey is JHLJMFMHAOTTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N4O8P/c1-4-5-9-37-24-21(18(2)28-25(26)29-24)17-20-7-6-19(15-22(20)34-3)16-23(30)27-8-10-35-11-12-36-13-14-38(31,32)33/h6-7,15H,4-5,8-14,16-17H2,1-3H3,(H,27,30)(H2,26,28,29)(H2,31,32,33).
What are the key properties of 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid?
2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 554.58 g/mol, XLogP of 2.02, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 66609413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).