ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate

C27H40IN6O2PS — CID 144961981

IUPACethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate
SMILESCC.COC(=O)CCCCCCSc1ccc(Nc2nc(NC3CCCCC3)c3ncn(PI)c3n2)cc1
InChIInChI=1S/C25H34IN6O2PS.C2H6/c1-34-21(33)11-7-2-3-8-16-36-20-14-12-19(13-15-20)29-25-30-23(28-18-9-5-4-6-10-18)22-24(31-25)32(35-26)17-27-22;1-2/h12-15,17-18,35H,2-11,16H2,1H3,(H2,28,29,30,31);1-2H3
InChIKeyXOBNPBULKVMZNZ-UHFFFAOYSA-N
MW670.60 g/mol
LogP8.35
Rot. Bonds13

About ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate

ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate (PubChem CID 144961981) has the molecular formula C27H40IN6O2PS and a molecular weight of 670.60 g/mol. Its IUPAC name is ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate.

Molecular Properties

Compound Nameethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate
PubChem CID144961981
Molecular FormulaC27H40IN6O2PS
Molecular Weight670.60 g/mol
Exact Mass670.17
IUPAC Nameethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate
SMILESCC.COC(=O)CCCCCCSc1ccc(Nc2nc(NC3CCCCC3)c3ncn(PI)c3n2)cc1
InChIInChI=1S/C25H34IN6O2PS.C2H6/c1-34-21(33)11-7-2-3-8-16-36-20-14-12-19(13-15-20)29-25-30-23(28-18-9-5-4-6-10-18)22-24(31-25)32(35-26)17-27-22;1-2/h12-15,17-18,35H,2-11,16H2,1H3,(H2,28,29,30,31);1-2H3
InChIKeyXOBNPBULKVMZNZ-UHFFFAOYSA-N
XLogP8.35
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.60
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate with MolForge

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Related Compounds

methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid
CID 144961945
methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 126710743
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate
CID 126710787
ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961958
4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide
CID 144961967
methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
CID 126710758
methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
CID 126706183
7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
CID 118515604
methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate?
The IUPAC name of ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate (CID 144961981) is ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate.
What is the SMILES notation for ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate?
The canonical SMILES for ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate is CC.COC(=O)CCCCCCSc1ccc(Nc2nc(NC3CCCCC3)c3ncn(PI)c3n2)cc1.
What is the InChIKey of ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate?
The InChIKey is XOBNPBULKVMZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34IN6O2PS.C2H6/c1-34-21(33)11-7-2-3-8-16-36-20-14-12-19(13-15-20)29-25-30-23(28-18-9-5-4-6-10-18)22-24(31-25)32(35-26)17-27-22;1-2/h12-15,17-18,35H,2-11,16H2,1H3,(H2,28,29,30,31);1-2H3.
What are the key properties of ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate?
ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate has a molecular weight of 670.60 g/mol, XLogP of 8.35, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate is sourced from PubChem (CID 144961981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).