5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one

C9H12N4O3S — CID 168663377

IUPAC5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESNc1c(N2CC(CO)CC2=O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H12N4O3S/c10-6-7(11-9(17)12-8(6)16)13-2-4(3-14)1-5(13)15/h4,14H,1-3,10H2,(H2,11,12,16,17)
InChIKeyHWMDZZDSAWAIRK-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.64
Rot. Bonds2

About 5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one

5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 168663377) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID168663377
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESNc1c(N2CC(CO)CC2=O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H12N4O3S/c10-6-7(11-9(17)12-8(6)16)13-2-4(3-14)1-5(13)15/h4,14H,1-3,10H2,(H2,11,12,16,17)
InChIKeyHWMDZZDSAWAIRK-UHFFFAOYSA-N
XLogP-0.64
TPSA115.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 168663377) is 5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one is Nc1c(N2CC(CO)CC2=O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HWMDZZDSAWAIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c10-6-7(11-9(17)12-8(6)16)13-2-4(3-14)1-5(13)15/h4,14H,1-3,10H2,(H2,11,12,16,17).
What are the key properties of 5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 256.29 g/mol, XLogP of -0.64, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 168663377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).