2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid

C16H24N6O3 — CID 53320437

IUPAC2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C16H24N6O3/c1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h11H,2-10H2,1H3,(H,23,24)(H,17,19,20)
InChIKeyQUJSGIKJRRYNMO-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.35
Rot. Bonds8

About 2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid

2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 53320437) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID53320437
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C16H24N6O3/c1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h11H,2-10H2,1H3,(H,23,24)(H,17,19,20)
InChIKeyQUJSGIKJRRYNMO-UHFFFAOYSA-N
XLogP1.35
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.35
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-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid (CID 53320437) is 2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is QUJSGIKJRRYNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h11H,2-10H2,1H3,(H,23,24)(H,17,19,20).
What are the key properties of 2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 348.41 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53320437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).