9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine

C20H20F6N5O4PS — CID 10188176

IUPAC9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine
SMILESNc1nc(Sc2ccccc2)c2ncn(CC3(OCP(=O)(OCC(F)(F)F)OCC(F)(F)F)CC3)c2n1
InChIInChI=1S/C20H20F6N5O4PS/c21-19(22,23)9-34-36(32,35-10-20(24,25)26)12-33-18(6-7-18)8-31-11-28-14-15(31)29-17(27)30-16(14)37-13-4-2-1-3-5-13/h1-5,11H,6-10,12H2,(H2,27,29,30)
InChIKeyODPVMTXTVLFISE-UHFFFAOYSA-N
MW571.44 g/mol
LogP5.42
Rot. Bonds11

About 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine

9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine (PubChem CID 10188176) has the molecular formula C20H20F6N5O4PS and a molecular weight of 571.44 g/mol. Its IUPAC name is 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine.

Molecular Properties

Compound Name9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine
PubChem CID10188176
Molecular FormulaC20H20F6N5O4PS
Molecular Weight571.44 g/mol
Exact Mass571.09
IUPAC Name9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine
SMILESNc1nc(Sc2ccccc2)c2ncn(CC3(OCP(=O)(OCC(F)(F)F)OCC(F)(F)F)CC3)c2n1
InChIInChI=1S/C20H20F6N5O4PS/c21-19(22,23)9-34-36(32,35-10-20(24,25)26)12-33-18(6-7-18)8-31-11-28-14-15(31)29-17(27)30-16(14)37-13-4-2-1-3-5-13/h1-5,11H,6-10,12H2,(H2,27,29,30)
InChIKeyODPVMTXTVLFISE-UHFFFAOYSA-N
XLogP5.42
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.44
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine?
The IUPAC name of 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine (CID 10188176) is 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine.
What is the SMILES notation for 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine?
The canonical SMILES for 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine is Nc1nc(Sc2ccccc2)c2ncn(CC3(OCP(=O)(OCC(F)(F)F)OCC(F)(F)F)CC3)c2n1.
What is the InChIKey of 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine?
The InChIKey is ODPVMTXTVLFISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N5O4PS/c21-19(22,23)9-34-36(32,35-10-20(24,25)26)12-33-18(6-7-18)8-31-11-28-14-15(31)29-17(27)30-16(14)37-13-4-2-1-3-5-13/h1-5,11H,6-10,12H2,(H2,27,29,30).
What are the key properties of 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine?
9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine has a molecular weight of 571.44 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine is sourced from PubChem (CID 10188176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).