N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide

C25H36N6O6 — CID 58107557

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide
SMILESCCCOCCOCCOCCOCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C25H36N6O6/c1-2-8-33-10-12-35-14-15-36-13-11-34-9-7-21(32)27-16-19-3-5-20(6-4-19)17-37-24-22-23(29-18-28-22)30-25(26)31-24/h3-6,18H,2,7-17H2,1H3,(H,27,32)(H3,26,28,29,30,31)
InChIKeyJCWAZSSIYQSOKS-UHFFFAOYSA-N
MW516.60 g/mol
LogP2.00
Rot. Bonds19

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide (PubChem CID 58107557) has the molecular formula C25H36N6O6 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide
PubChem CID58107557
Molecular FormulaC25H36N6O6
Molecular Weight516.60 g/mol
Exact Mass516.27
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide
SMILESCCCOCCOCCOCCOCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C25H36N6O6/c1-2-8-33-10-12-35-14-15-36-13-11-34-9-7-21(32)27-16-19-3-5-20(6-4-19)17-37-24-22-23(29-18-28-22)30-25(26)31-24/h3-6,18H,2,7-17H2,1H3,(H,27,32)(H3,26,28,29,30,31)
InChIKeyJCWAZSSIYQSOKS-UHFFFAOYSA-N
XLogP2.00
TPSA155.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide (CID 58107557) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide is CCCOCCOCCOCCOCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide?
The InChIKey is JCWAZSSIYQSOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O6/c1-2-8-33-10-12-35-14-15-36-13-11-34-9-7-21(32)27-16-19-3-5-20(6-4-19)17-37-24-22-23(29-18-28-22)30-25(26)31-24/h3-6,18H,2,7-17H2,1H3,(H,27,32)(H3,26,28,29,30,31).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide has a molecular weight of 516.60 g/mol, XLogP of 2.00, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide is sourced from PubChem (CID 58107557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).