5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one

C7H11N3O2S — CID 114578932

IUPAC5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESNc1c(SCCCO)nc[nH]c1=O
InChIInChI=1S/C7H11N3O2S/c8-5-6(12)9-4-10-7(5)13-3-1-2-11/h4,11H,1-3,8H2,(H,9,10,12)
InChIKeyAVMLZKPGOWNNNN-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.17
Rot. Bonds4

About 5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one

5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578932) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578932
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESNc1c(SCCCO)nc[nH]c1=O
InChIInChI=1S/C7H11N3O2S/c8-5-6(12)9-4-10-7(5)13-3-1-2-11/h4,11H,1-3,8H2,(H,9,10,12)
InChIKeyAVMLZKPGOWNNNN-UHFFFAOYSA-N
XLogP-0.17
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one (CID 114578932) is 5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one is Nc1c(SCCCO)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is AVMLZKPGOWNNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c8-5-6(12)9-4-10-7(5)13-3-1-2-11/h4,11H,1-3,8H2,(H,9,10,12).
What are the key properties of 5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 201.25 g/mol, XLogP of -0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).