2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C15H17ClN5O3+ — CID 89110655

IUPAC2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)c[n+](O)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C15H17ClN5O3/c1-7-5-21(23)10(8(2)12(7)24-3)6-20-11(22)4-9-13(16)18-15(17)19-14(9)20/h5,23H,4,6H2,1-3H3,(H2,17,18,19)/q+1
InChIKeyPHYBTJHGXXIDRQ-UHFFFAOYSA-N
MW350.79 g/mol
LogP0.95
Rot. Bonds3

About 2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 89110655) has the molecular formula C15H17ClN5O3+ and a molecular weight of 350.79 g/mol. Its IUPAC name is 2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID89110655
Molecular FormulaC15H17ClN5O3+
Molecular Weight350.79 g/mol
Exact Mass350.10
IUPAC Name2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)c[n+](O)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C15H17ClN5O3/c1-7-5-21(23)10(8(2)12(7)24-3)6-20-11(22)4-9-13(16)18-15(17)19-14(9)20/h5,23H,4,6H2,1-3H3,(H2,17,18,19)/q+1
InChIKeyPHYBTJHGXXIDRQ-UHFFFAOYSA-N
XLogP0.95
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 89110655) is 2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)c[n+](O)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is PHYBTJHGXXIDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN5O3/c1-7-5-21(23)10(8(2)12(7)24-3)6-20-11(22)4-9-13(16)18-15(17)19-14(9)20/h5,23H,4,6H2,1-3H3,(H2,17,18,19)/q+1.
What are the key properties of 2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 350.79 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 89110655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).