2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione

C19H27N7OS — CID 176919128

IUPAC2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione
SMILESC=C(C)/C(=C\N(C)N)Nc1ncc2c(n1)n(C13CCC(O)(CC1)C3)c(=S)n2C
InChIInChI=1S/C19H27N7OS/c1-12(2)13(10-24(3)20)22-16-21-9-14-15(23-16)26(17(28)25(14)4)18-5-7-19(27,11-18)8-6-18/h9-10,27H,1,5-8,11,20H2,2-4H3,(H,21,22,23)/b13-10+
InChIKeySOSFOOOUFYUBMZ-JLHYYAGUSA-N
MW401.54 g/mol
LogP2.54
Rot. Bonds5

About 2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione

2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione (PubChem CID 176919128) has the molecular formula C19H27N7OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione.

Molecular Properties

Compound Name2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione
PubChem CID176919128
Molecular FormulaC19H27N7OS
Molecular Weight401.54 g/mol
Exact Mass401.20
IUPAC Name2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione
SMILESC=C(C)/C(=C\N(C)N)Nc1ncc2c(n1)n(C13CCC(O)(CC1)C3)c(=S)n2C
InChIInChI=1S/C19H27N7OS/c1-12(2)13(10-24(3)20)22-16-21-9-14-15(23-16)26(17(28)25(14)4)18-5-7-19(27,11-18)8-6-18/h9-10,27H,1,5-8,11,20H2,2-4H3,(H,21,22,23)/b13-10+
InChIKeySOSFOOOUFYUBMZ-JLHYYAGUSA-N
XLogP2.54
TPSA97.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione 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-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione?
The IUPAC name of 2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione (CID 176919128) is 2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione.
What is the SMILES notation for 2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione?
The canonical SMILES for 2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione is C=C(C)/C(=C\N(C)N)Nc1ncc2c(n1)n(C13CCC(O)(CC1)C3)c(=S)n2C.
What is the InChIKey of 2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione?
The InChIKey is SOSFOOOUFYUBMZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H27N7OS/c1-12(2)13(10-24(3)20)22-16-21-9-14-15(23-16)26(17(28)25(14)4)18-5-7-19(27,11-18)8-6-18/h9-10,27H,1,5-8,11,20H2,2-4H3,(H,21,22,23)/b13-10+.
What are the key properties of 2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione?
2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione has a molecular weight of 401.54 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione is sourced from PubChem (CID 176919128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).