2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid

C15H22N6O4 — CID 10689197

IUPAC2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid
SMILESCN(C)c1ncnc2c1ncn2CCCCCOC(=O)NCC(=O)O
InChIInChI=1S/C15H22N6O4/c1-20(2)13-12-14(18-9-17-13)21(10-19-12)6-4-3-5-7-25-15(24)16-8-11(22)23/h9-10H,3-8H2,1-2H3,(H,16,24)(H,22,23)
InChIKeyMAZQLCNKIORAQO-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.87
Rot. Bonds9

About 2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid

2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid (PubChem CID 10689197) has the molecular formula C15H22N6O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid
PubChem CID10689197
Molecular FormulaC15H22N6O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Name2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid
SMILESCN(C)c1ncnc2c1ncn2CCCCCOC(=O)NCC(=O)O
InChIInChI=1S/C15H22N6O4/c1-20(2)13-12-14(18-9-17-13)21(10-19-12)6-4-3-5-7-25-15(24)16-8-11(22)23/h9-10H,3-8H2,1-2H3,(H,16,24)(H,22,23)
InChIKeyMAZQLCNKIORAQO-UHFFFAOYSA-N
XLogP0.87
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid?
The IUPAC name of 2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid (CID 10689197) is 2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid is CN(C)c1ncnc2c1ncn2CCCCCOC(=O)NCC(=O)O.
What is the InChIKey of 2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid?
The InChIKey is MAZQLCNKIORAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O4/c1-20(2)13-12-14(18-9-17-13)21(10-19-12)6-4-3-5-7-25-15(24)16-8-11(22)23/h9-10H,3-8H2,1-2H3,(H,16,24)(H,22,23).
What are the key properties of 2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid?
2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid has a molecular weight of 350.38 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]acetic acid is sourced from PubChem (CID 10689197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).