(Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine

C16H22N6O5S — CID 70047049

IUPAC(Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine
SMILESCOc1nc(N2CCNCC2)c2ncn(CSC)c2n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H18N6OS.C4H4O4/c1-19-12-15-10(17-5-3-13-4-6-17)9-11(16-12)18(7-14-9)8-20-2;5-3(6)1-2-4(7)8/h7,13H,3-6,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGIGZXRWOIOFTJJ-BTJKTKAUSA-N
MW410.46 g/mol
LogP0.28
Rot. Bonds6

About (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine

(Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine (PubChem CID 70047049) has the molecular formula C16H22N6O5S and a molecular weight of 410.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine
PubChem CID70047049
Molecular FormulaC16H22N6O5S
Molecular Weight410.46 g/mol
Exact Mass410.14
IUPAC Name(Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine
SMILESCOc1nc(N2CCNCC2)c2ncn(CSC)c2n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H18N6OS.C4H4O4/c1-19-12-15-10(17-5-3-13-4-6-17)9-11(16-12)18(7-14-9)8-20-2;5-3(6)1-2-4(7)8/h7,13H,3-6,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGIGZXRWOIOFTJJ-BTJKTKAUSA-N
XLogP0.28
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine 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 (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine?
The IUPAC name of (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine (CID 70047049) is (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine is COc1nc(N2CCNCC2)c2ncn(CSC)c2n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine?
The InChIKey is GIGZXRWOIOFTJJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H18N6OS.C4H4O4/c1-19-12-15-10(17-5-3-13-4-6-17)9-11(16-12)18(7-14-9)8-20-2;5-3(6)1-2-4(7)8/h7,13H,3-6,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine?
(Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine has a molecular weight of 410.46 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine is sourced from PubChem (CID 70047049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).