[2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid

C23H25N8O9P2+ — CID 148692240

IUPAC[2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
SMILESNc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)[nH]c1=O)c[n+]2COCCOP(=O)(O)OP(=O)(O)n1ccnc1
InChIInChI=1S/C23H24N8O9P2/c24-23-27-20-19(22(33)28-23)29(12-17-6-7-18(26-21(17)32)16-4-2-1-3-5-16)14-30(20)15-38-10-11-39-42(36,37)40-41(34,35)31-9-8-25-13-31/h1-9,13-14H,10-12,15H2,(H5-,24,26,27,28,32,33,34,35,36,37)/p+1
InChIKeyNTSGXFXMEWNHPR-UHFFFAOYSA-O
MW619.45 g/mol
LogP0.95
Rot. Bonds12

About [2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid

[2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid (PubChem CID 148692240) has the molecular formula C23H25N8O9P2+ and a molecular weight of 619.45 g/mol. Its IUPAC name is [2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid.

Molecular Properties

Compound Name[2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
PubChem CID148692240
Molecular FormulaC23H25N8O9P2+
Molecular Weight619.45 g/mol
Exact Mass619.12
IUPAC Name[2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
SMILESNc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)[nH]c1=O)c[n+]2COCCOP(=O)(O)OP(=O)(O)n1ccnc1
InChIInChI=1S/C23H24N8O9P2/c24-23-27-20-19(22(33)28-23)29(12-17-6-7-18(26-21(17)32)16-4-2-1-3-5-16)14-30(20)15-38-10-11-39-42(36,37)40-41(34,35)31-9-8-25-13-31/h1-9,13-14H,10-12,15H2,(H5-,24,26,27,28,32,33,34,35,36,37)/p+1
InChIKeyNTSGXFXMEWNHPR-UHFFFAOYSA-O
XLogP0.95
TPSA233.55 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.45
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?
The IUPAC name of [2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid (CID 148692240) is [2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid.
What is the SMILES notation for [2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?
The canonical SMILES for [2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid is Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)[nH]c1=O)c[n+]2COCCOP(=O)(O)OP(=O)(O)n1ccnc1.
What is the InChIKey of [2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?
The InChIKey is NTSGXFXMEWNHPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N8O9P2/c24-23-27-20-19(22(33)28-23)29(12-17-6-7-18(26-21(17)32)16-4-2-1-3-5-16)14-30(20)15-38-10-11-39-42(36,37)40-41(34,35)31-9-8-25-13-31/h1-9,13-14H,10-12,15H2,(H5-,24,26,27,28,32,33,34,35,36,37)/p+1.
What are the key properties of [2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?
[2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid has a molecular weight of 619.45 g/mol, XLogP of 0.95, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 148692240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).