6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one

C18H25N7O5S2 — CID 159461021

IUPAC6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESNc1c(N=O)c(=O)[nH]c(=S)n1CC1CCCO1.Nc1cc(=O)[nH]c(=S)n1CC1CCCO1
InChIInChI=1S/C9H12N4O3S.C9H13N3O2S/c10-7-6(12-15)8(14)11-9(17)13(7)4-5-2-1-3-16-5;10-7-4-8(13)11-9(15)12(7)5-6-2-1-3-14-6/h5H,1-4,10H2,(H,11,14,17);4,6H,1-3,5,10H2,(H,11,13,15)
InChIKeyLUPBLCGHOIQVGA-UHFFFAOYSA-N
MW483.58 g/mol
LogP1.73
Rot. Bonds5

About 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one

6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 159461021) has the molecular formula C18H25N7O5S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID159461021
Molecular FormulaC18H25N7O5S2
Molecular Weight483.58 g/mol
Exact Mass483.14
IUPAC Name6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESNc1c(N=O)c(=O)[nH]c(=S)n1CC1CCCO1.Nc1cc(=O)[nH]c(=S)n1CC1CCCO1
InChIInChI=1S/C9H12N4O3S.C9H13N3O2S/c10-7-6(12-15)8(14)11-9(17)13(7)4-5-2-1-3-16-5;10-7-4-8(13)11-9(15)12(7)5-6-2-1-3-14-6/h5H,1-4,10H2,(H,11,14,17);4,6H,1-3,5,10H2,(H,11,13,15)
InChIKeyLUPBLCGHOIQVGA-UHFFFAOYSA-N
XLogP1.73
TPSA175.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one
CID 91191868
4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6937768
4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4154913
5-amino-1-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-dione
CID 165479640
4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 2517686
3-amino-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82466705
6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one
CID 18473505
7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 19576814
4-chloro-6-methyl-3-nitro-1-[[(2R)-oxolan-2-yl]methyl]pyridin-2-one
CID 124853578
6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 43659817
7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090434
7-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823519

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one (CID 159461021) is 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one is Nc1c(N=O)c(=O)[nH]c(=S)n1CC1CCCO1.Nc1cc(=O)[nH]c(=S)n1CC1CCCO1.
What is the InChIKey of 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LUPBLCGHOIQVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S.C9H13N3O2S/c10-7-6(12-15)8(14)11-9(17)13(7)4-5-2-1-3-16-5;10-7-4-8(13)11-9(15)12(7)5-6-2-1-3-14-6/h5H,1-4,10H2,(H,11,14,17);4,6H,1-3,5,10H2,(H,11,13,15).
What are the key properties of 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 483.58 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 159461021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).