2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one

C12H11N5O3S — CID 135609097

IUPAC2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one
SMILESCOCc1ccc(C=Nc2nc3[nH]c(=S)[nH]c3c(=O)[nH]2)o1
InChIInChI=1S/C12H11N5O3S/c1-19-5-7-3-2-6(20-7)4-13-11-15-9-8(10(18)17-11)14-12(21)16-9/h2-4H,5H2,1H3,(H3,14,15,16,17,18,21)
InChIKeyCKKKJGZFMPTILT-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.80
Rot. Bonds4

About 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one

2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one (PubChem CID 135609097) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one
PubChem CID135609097
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one
SMILESCOCc1ccc(C=Nc2nc3[nH]c(=S)[nH]c3c(=O)[nH]2)o1
InChIInChI=1S/C12H11N5O3S/c1-19-5-7-3-2-6(20-7)4-13-11-15-9-8(10(18)17-11)14-12(21)16-9/h2-4H,5H2,1H3,(H3,14,15,16,17,18,21)
InChIKeyCKKKJGZFMPTILT-UHFFFAOYSA-N
XLogP1.80
TPSA112.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one?
The IUPAC name of 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one (CID 135609097) is 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one?
The canonical SMILES for 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one is COCc1ccc(C=Nc2nc3[nH]c(=S)[nH]c3c(=O)[nH]2)o1.
What is the InChIKey of 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one?
The InChIKey is CKKKJGZFMPTILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S/c1-19-5-7-3-2-6(20-7)4-13-11-15-9-8(10(18)17-11)14-12(21)16-9/h2-4H,5H2,1H3,(H3,14,15,16,17,18,21).
What are the key properties of 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one?
2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one has a molecular weight of 305.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-8-sulfanylidene-7,9-dihydro-1H-purin-6-one is sourced from PubChem (CID 135609097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).