5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one

C8H13N3O3 — CID 171880720

IUPAC5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one
SMILESNCCC(O)C(O)c1cnc[nH]c1=O
InChIInChI=1S/C8H13N3O3/c9-2-1-6(12)7(13)5-3-10-4-11-8(5)14/h3-4,6-7,12-13H,1-2,9H2,(H,10,11,14)
InChIKeyVHDMXBNULQESDJ-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.49
Rot. Bonds4

About 5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one

5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one (PubChem CID 171880720) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one
PubChem CID171880720
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one
SMILESNCCC(O)C(O)c1cnc[nH]c1=O
InChIInChI=1S/C8H13N3O3/c9-2-1-6(12)7(13)5-3-10-4-11-8(5)14/h3-4,6-7,12-13H,1-2,9H2,(H,10,11,14)
InChIKeyVHDMXBNULQESDJ-UHFFFAOYSA-N
XLogP-1.49
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one (CID 171880720) is 5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one is NCCC(O)C(O)c1cnc[nH]c1=O.
What is the InChIKey of 5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one?
The InChIKey is VHDMXBNULQESDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c9-2-1-6(12)7(13)5-3-10-4-11-8(5)14/h3-4,6-7,12-13H,1-2,9H2,(H,10,11,14).
What are the key properties of 5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one?
5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one has a molecular weight of 199.21 g/mol, XLogP of -1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 171880720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).