2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one

C18H19ClIN6O+ — CID 143524307

IUPAC2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one
SMILESCCC#CCn1c(=O)n(Cc2[nH+]cc(C)c(I)c2C)c2nc(N)nc(Cl)c21
InChIInChI=1S/C18H18ClIN6O/c1-4-5-6-7-25-14-15(19)23-17(21)24-16(14)26(18(25)27)9-12-11(3)13(20)10(2)8-22-12/h8H,4,7,9H2,1-3H3,(H2,21,23,24)/p+1
InChIKeyKBQNYARWGFSXQD-UHFFFAOYSA-O
MW497.75 g/mol
LogP2.33
Rot. Bonds3

About 2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one

2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one (PubChem CID 143524307) has the molecular formula C18H19ClIN6O+ and a molecular weight of 497.75 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one
PubChem CID143524307
Molecular FormulaC18H19ClIN6O+
Molecular Weight497.75 g/mol
Exact Mass497.03
IUPAC Name2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one
SMILESCCC#CCn1c(=O)n(Cc2[nH+]cc(C)c(I)c2C)c2nc(N)nc(Cl)c21
InChIInChI=1S/C18H18ClIN6O/c1-4-5-6-7-25-14-15(19)23-17(21)24-16(14)26(18(25)27)9-12-11(3)13(20)10(2)8-22-12/h8H,4,7,9H2,1-3H3,(H2,21,23,24)/p+1
InChIKeyKBQNYARWGFSXQD-UHFFFAOYSA-O
XLogP2.33
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.75
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one (CID 143524307) is 2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one is CCC#CCn1c(=O)n(Cc2[nH+]cc(C)c(I)c2C)c2nc(N)nc(Cl)c21.
What is the InChIKey of 2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one?
The InChIKey is KBQNYARWGFSXQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClIN6O/c1-4-5-6-7-25-14-15(19)23-17(21)24-16(14)26(18(25)27)9-12-11(3)13(20)10(2)8-22-12/h8H,4,7,9H2,1-3H3,(H2,21,23,24)/p+1.
What are the key properties of 2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one?
2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one has a molecular weight of 497.75 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[(4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-pent-2-ynylpurin-8-one is sourced from PubChem (CID 143524307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).