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

C33H52N6O10 — CID 58107538

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C33H52N6O10/c1-2-8-41-10-12-43-14-16-45-18-20-47-22-23-48-21-19-46-17-15-44-13-11-42-9-7-29(40)35-24-27-3-5-28(6-4-27)25-49-32-30-31(37-26-36-30)38-33(34)39-32/h3-6,26H,2,7-25H2,1H3,(H,35,40)(H3,34,36,37,38,39)
InChIKeyHJHHIRXHIUPPQN-UHFFFAOYSA-N
MW692.81 g/mol
LogP2.06
Rot. Bonds31

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 58107538) has the molecular formula C33H52N6O10 and a molecular weight of 692.81 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID58107538
Molecular FormulaC33H52N6O10
Molecular Weight692.81 g/mol
Exact Mass692.37
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C33H52N6O10/c1-2-8-41-10-12-43-14-16-45-18-20-47-22-23-48-21-19-46-17-15-44-13-11-42-9-7-29(40)35-24-27-3-5-28(6-4-27)25-49-32-30-31(37-26-36-30)38-33(34)39-32/h3-6,26H,2,7-25H2,1H3,(H,35,40)(H3,34,36,37,38,39)
InChIKeyHJHHIRXHIUPPQN-UHFFFAOYSA-N
XLogP2.06
TPSA192.65 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 58107538) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is HJHHIRXHIUPPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N6O10/c1-2-8-41-10-12-43-14-16-45-18-20-47-22-23-48-21-19-46-17-15-44-13-11-42-9-7-29(40)35-24-27-3-5-28(6-4-27)25-49-32-30-31(37-26-36-30)38-33(34)39-32/h3-6,26H,2,7-25H2,1H3,(H,35,40)(H3,34,36,37,38,39).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 692.81 g/mol, XLogP of 2.06, 31 rotatable bonds, 3 hydrogen bond donors, and 14 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-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 58107538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).