5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one

C22H18FN7O8 — CID 129126439

IUPAC5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one
SMILESO=c1[nH]c2ncnc(NC(O)(c3nc4cccc(F)c4c(=O)n3-c3ccccc3)C(O)(O)C(O)(O)O)c2[nH]1
InChIInChI=1S/C22H18FN7O8/c23-11-7-4-8-12-13(11)17(31)30(10-5-2-1-3-6-10)18(26-12)20(33,21(34,35)22(36,37)38)29-16-14-15(24-9-25-16)28-19(32)27-14/h1-9,33-38H,(H3,24,25,27,28,29,32)
InChIKeyQMPQQWVNOHTELN-UHFFFAOYSA-N
MW527.43 g/mol
LogP-1.95
Rot. Bonds6

About 5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one

5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one (PubChem CID 129126439) has the molecular formula C22H18FN7O8 and a molecular weight of 527.43 g/mol. Its IUPAC name is 5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one
PubChem CID129126439
Molecular FormulaC22H18FN7O8
Molecular Weight527.43 g/mol
Exact Mass527.12
IUPAC Name5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one
SMILESO=c1[nH]c2ncnc(NC(O)(c3nc4cccc(F)c4c(=O)n3-c3ccccc3)C(O)(O)C(O)(O)O)c2[nH]1
InChIInChI=1S/C22H18FN7O8/c23-11-7-4-8-12-13(11)17(31)30(10-5-2-1-3-6-10)18(26-12)20(33,21(34,35)22(36,37)38)29-16-14-15(24-9-25-16)28-19(32)27-14/h1-9,33-38H,(H3,24,25,27,28,29,32)
InChIKeyQMPQQWVNOHTELN-UHFFFAOYSA-N
XLogP-1.95
TPSA242.73 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 5-1.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one?
The IUPAC name of 5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one (CID 129126439) is 5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one is O=c1[nH]c2ncnc(NC(O)(c3nc4cccc(F)c4c(=O)n3-c3ccccc3)C(O)(O)C(O)(O)O)c2[nH]1.
What is the InChIKey of 5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one?
The InChIKey is QMPQQWVNOHTELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O8/c23-11-7-4-8-12-13(11)17(31)30(10-5-2-1-3-6-10)18(26-12)20(33,21(34,35)22(36,37)38)29-16-14-15(24-9-25-16)28-19(32)27-14/h1-9,33-38H,(H3,24,25,27,28,29,32).
What are the key properties of 5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one?
5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one has a molecular weight of 527.43 g/mol, XLogP of -1.95, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 129126439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).