2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid

C17H25N7O5 — CID 21106019

IUPAC2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid
SMILESCN(CCN(CC(=O)O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N7O5/c1-17(2,3)29-16(28)22(4)5-6-23(8-12(26)27)11(25)7-24-10-21-13-14(18)19-9-20-15(13)24/h9-10H,5-8H2,1-4H3,(H,26,27)(H2,18,19,20)
InChIKeyJSYDLLDUIMCKOZ-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.19
Rot. Bonds7

About 2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid

2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid (PubChem CID 21106019) has the molecular formula C17H25N7O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid
PubChem CID21106019
Molecular FormulaC17H25N7O5
Molecular Weight407.43 g/mol
Exact Mass407.19
IUPAC Name2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid
SMILESCN(CCN(CC(=O)O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N7O5/c1-17(2,3)29-16(28)22(4)5-6-23(8-12(26)27)11(25)7-24-10-21-13-14(18)19-9-20-15(13)24/h9-10H,5-8H2,1-4H3,(H,26,27)(H2,18,19,20)
InChIKeyJSYDLLDUIMCKOZ-UHFFFAOYSA-N
XLogP0.19
TPSA156.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid (CID 21106019) is 2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid is CN(CCN(CC(=O)O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid?
The InChIKey is JSYDLLDUIMCKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O5/c1-17(2,3)29-16(28)22(4)5-6-23(8-12(26)27)11(25)7-24-10-21-13-14(18)19-9-20-15(13)24/h9-10H,5-8H2,1-4H3,(H,26,27)(H2,18,19,20).
What are the key properties of 2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid?
2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid has a molecular weight of 407.43 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 21106019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).