2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione

C9H8FN7O2S — CID 18767596

IUPAC2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione
SMILESNc1nc(=S)c2[nH]cnc2[nH]1.O=c1ccn(F)c(=O)[nH]1
InChIInChI=1S/C5H5N5S.C4H3FN2O2/c6-5-9-3-2(4(11)10-5)7-1-8-3;5-7-2-1-3(8)6-4(7)9/h1H,(H4,6,7,8,9,10,11);1-2H,(H,6,8,9)
InChIKeyZRVGUHCJEGRSEO-UHFFFAOYSA-N
MW297.28 g/mol
LogP-0.13
Rot. Bonds

About 2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione

2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione (PubChem CID 18767596) has the molecular formula C9H8FN7O2S and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione
PubChem CID18767596
Molecular FormulaC9H8FN7O2S
Molecular Weight297.28 g/mol
Exact Mass297.04
IUPAC Name2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione
SMILESNc1nc(=S)c2[nH]cnc2[nH]1.O=c1ccn(F)c(=O)[nH]1
InChIInChI=1S/C5H5N5S.C4H3FN2O2/c6-5-9-3-2(4(11)10-5)7-1-8-3;5-7-2-1-3(8)6-4(7)9/h1H,(H4,6,7,8,9,10,11);1-2H,(H,6,8,9)
InChIKeyZRVGUHCJEGRSEO-UHFFFAOYSA-N
XLogP-0.13
TPSA138.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione?
The IUPAC name of 2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione (CID 18767596) is 2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione?
The canonical SMILES for 2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione is Nc1nc(=S)c2[nH]cnc2[nH]1.O=c1ccn(F)c(=O)[nH]1.
What is the InChIKey of 2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione?
The InChIKey is ZRVGUHCJEGRSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5S.C4H3FN2O2/c6-5-9-3-2(4(11)10-5)7-1-8-3;5-7-2-1-3(8)6-4(7)9/h1H,(H4,6,7,8,9,10,11);1-2H,(H,6,8,9).
What are the key properties of 2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione?
2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione has a molecular weight of 297.28 g/mol, XLogP of -0.13, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 18767596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).