N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide

C18H20N6O3 — CID 91133793

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
SMILESNc1nc(OCc2ccc(CNC(=O)CCCC=O)cc2)c2[nH]cnc2n1
InChIInChI=1S/C18H20N6O3/c19-18-23-16-15(21-11-22-16)17(24-18)27-10-13-6-4-12(5-7-13)9-20-14(26)3-1-2-8-25/h4-8,11H,1-3,9-10H2,(H,20,26)(H3,19,21,22,23,24)
InChIKeyBRDMPESNSXUXNT-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.50
Rot. Bonds9

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide (PubChem CID 91133793) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
PubChem CID91133793
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
SMILESNc1nc(OCc2ccc(CNC(=O)CCCC=O)cc2)c2[nH]cnc2n1
InChIInChI=1S/C18H20N6O3/c19-18-23-16-15(21-11-22-16)17(24-18)27-10-13-6-4-12(5-7-13)9-20-14(26)3-1-2-8-25/h4-8,11H,1-3,9-10H2,(H,20,26)(H3,19,21,22,23,24)
InChIKeyBRDMPESNSXUXNT-UHFFFAOYSA-N
XLogP1.50
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide (CID 91133793) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide is Nc1nc(OCc2ccc(CNC(=O)CCCC=O)cc2)c2[nH]cnc2n1.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide?
The InChIKey is BRDMPESNSXUXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c19-18-23-16-15(21-11-22-16)17(24-18)27-10-13-6-4-12(5-7-13)9-20-14(26)3-1-2-8-25/h4-8,11H,1-3,9-10H2,(H,20,26)(H3,19,21,22,23,24).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide has a molecular weight of 368.40 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide is sourced from PubChem (CID 91133793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).