2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine

C15H10Cl4N8O — CID 45029075

IUPAC2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine
SMILESClc1nc(Cl)c2ncn(CC3(Cn4cnc5c(Cl)nc(Cl)nc54)COC3)c2n1
InChIInChI=1S/C15H10Cl4N8O/c16-9-7-11(24-13(18)22-9)26(5-20-7)1-15(3-28-4-15)2-27-6-21-8-10(17)23-14(19)25-12(8)27/h5-6H,1-4H2
InChIKeyMZTJKJHTFMPWQX-UHFFFAOYSA-N
MW460.11 g/mol
LogP3.30
Rot. Bonds4

About 2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine

2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine (PubChem CID 45029075) has the molecular formula C15H10Cl4N8O and a molecular weight of 460.11 g/mol. Its IUPAC name is 2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine.

Molecular Properties

Compound Name2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine
PubChem CID45029075
Molecular FormulaC15H10Cl4N8O
Molecular Weight460.11 g/mol
Exact Mass457.97
IUPAC Name2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine
SMILESClc1nc(Cl)c2ncn(CC3(Cn4cnc5c(Cl)nc(Cl)nc54)COC3)c2n1
InChIInChI=1S/C15H10Cl4N8O/c16-9-7-11(24-13(18)22-9)26(5-20-7)1-15(3-28-4-15)2-27-6-21-8-10(17)23-14(19)25-12(8)27/h5-6H,1-4H2
InChIKeyMZTJKJHTFMPWQX-UHFFFAOYSA-N
XLogP3.30
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.11
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine?
The IUPAC name of 2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine (CID 45029075) is 2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine.
What is the SMILES notation for 2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine?
The canonical SMILES for 2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine is Clc1nc(Cl)c2ncn(CC3(Cn4cnc5c(Cl)nc(Cl)nc54)COC3)c2n1.
What is the InChIKey of 2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine?
The InChIKey is MZTJKJHTFMPWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl4N8O/c16-9-7-11(24-13(18)22-9)26(5-20-7)1-15(3-28-4-15)2-27-6-21-8-10(17)23-14(19)25-12(8)27/h5-6H,1-4H2.
What are the key properties of 2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine?
2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine has a molecular weight of 460.11 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-[[3-[(2,6-dichloropurin-9-yl)methyl]oxetan-3-yl]methyl]purine is sourced from PubChem (CID 45029075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).