CID 159412447

C16H20N6NaO2 — CID 159412447

IUPAC—
SMILESCCCCOc1nc(N)c2ncn(Cc3ccc(OC)nc3)c2n1.[Na]
InChIInChI=1S/C16H20N6O2.Na/c1-3-4-7-24-16-20-14(17)13-15(21-16)22(10-19-13)9-11-5-6-12(23-2)18-8-11;/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,17,20,21);
InChIKeyLOSZBSNCHSCYIW-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.66
Rot. Bonds7

About CID 159412447

CID 159412447 (PubChem CID 159412447) has the molecular formula C16H20N6NaO2 and a molecular weight of 351.37 g/mol.

Molecular Properties

Compound NameCID 159412447
PubChem CID159412447
Molecular FormulaC16H20N6NaO2
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Name—
SMILESCCCCOc1nc(N)c2ncn(Cc3ccc(OC)nc3)c2n1.[Na]
InChIInChI=1S/C16H20N6O2.Na/c1-3-4-7-24-16-20-14(17)13-15(21-16)22(10-19-13)9-11-5-6-12(23-2)18-8-11;/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,17,20,21);
InChIKeyLOSZBSNCHSCYIW-UHFFFAOYSA-N
XLogP1.66
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
CID 23158716
2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine
CID 138700825
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 58445265
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552
9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 141447965
2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine
CID 23158497
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate
CID 159745732
3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
CID 18332714
8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
CID 22928913
9-ethyl-2-(2-phenylethoxy)purin-6-amine
CID 18440387
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158758

Frequently Asked Questions

What is the IUPAC name of CID 159412447?
The IUPAC name of CID 159412447 (CID 159412447) is not available.
What is the SMILES notation for CID 159412447?
The canonical SMILES for CID 159412447 is CCCCOc1nc(N)c2ncn(Cc3ccc(OC)nc3)c2n1.[Na].
What is the InChIKey of CID 159412447?
The InChIKey is LOSZBSNCHSCYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.Na/c1-3-4-7-24-16-20-14(17)13-15(21-16)22(10-19-13)9-11-5-6-12(23-2)18-8-11;/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,17,20,21);.
What are the key properties of CID 159412447?
CID 159412447 has a molecular weight of 351.37 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159412447 is sourced from PubChem (CID 159412447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).