2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid

C22H34N6O5 — CID 53320440

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C22H34N6O5/c1-5-6-7-10-28(21(31)33-22(2,3)4)20-25-18(24-15-8-11-32-12-9-15)17-19(26-20)27(14-23-17)13-16(29)30/h14-15H,5-13H2,1-4H3,(H,29,30)(H,24,25,26)
InChIKeyJWHPGHCMFVLRJF-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.43
Rot. Bonds9

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid (PubChem CID 53320440) has the molecular formula C22H34N6O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid
PubChem CID53320440
Molecular FormulaC22H34N6O5
Molecular Weight462.55 g/mol
Exact Mass462.26
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C22H34N6O5/c1-5-6-7-10-28(21(31)33-22(2,3)4)20-25-18(24-15-8-11-32-12-9-15)17-19(26-20)27(14-23-17)13-16(29)30/h14-15H,5-13H2,1-4H3,(H,29,30)(H,24,25,26)
InChIKeyJWHPGHCMFVLRJF-UHFFFAOYSA-N
XLogP3.43
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid (CID 53320440) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid is CCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCOCC2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid?
The InChIKey is JWHPGHCMFVLRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O5/c1-5-6-7-10-28(21(31)33-22(2,3)4)20-25-18(24-15-8-11-32-12-9-15)17-19(26-20)27(14-23-17)13-16(29)30/h14-15H,5-13H2,1-4H3,(H,29,30)(H,24,25,26).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid has a molecular weight of 462.55 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53320440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).