9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine

C21H22F6N5O4PS — CID 10303808

IUPAC9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(OCC(F)(F)F)OCC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H22F6N5O4PS/c1-13-2-4-14(5-3-13)38-17-15-16(30-18(28)31-17)32(11-29-15)8-19(6-7-19)34-12-37(33,35-9-20(22,23)24)36-10-21(25,26)27/h2-5,11H,6-10,12H2,1H3,(H2,28,30,31)
InChIKeyQNEHAACUZUAYJJ-UHFFFAOYSA-N
MW585.47 g/mol
LogP5.73
Rot. Bonds11

About 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine

9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine (PubChem CID 10303808) has the molecular formula C21H22F6N5O4PS and a molecular weight of 585.47 g/mol. Its IUPAC name is 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine.

Molecular Properties

Compound Name9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine
PubChem CID10303808
Molecular FormulaC21H22F6N5O4PS
Molecular Weight585.47 g/mol
Exact Mass585.10
IUPAC Name9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(OCC(F)(F)F)OCC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H22F6N5O4PS/c1-13-2-4-14(5-3-13)38-17-15-16(30-18(28)31-17)32(11-29-15)8-19(6-7-19)34-12-37(33,35-9-20(22,23)24)36-10-21(25,26)27/h2-5,11H,6-10,12H2,1H3,(H2,28,30,31)
InChIKeyQNEHAACUZUAYJJ-UHFFFAOYSA-N
XLogP5.73
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 55.73
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-(4-methylphenyl)sulfanylpurin-2-amine?
The IUPAC name of 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine (CID 10303808) is 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine.
What is the SMILES notation for 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine?
The canonical SMILES for 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine is Cc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(OCC(F)(F)F)OCC(F)(F)F)CC2)cc1.
What is the InChIKey of 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine?
The InChIKey is QNEHAACUZUAYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N5O4PS/c1-13-2-4-14(5-3-13)38-17-15-16(30-18(28)31-17)32(11-29-15)8-19(6-7-19)34-12-37(33,35-9-20(22,23)24)36-10-21(25,26)27/h2-5,11H,6-10,12H2,1H3,(H2,28,30,31).
What are the key properties of 9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine?
9-[[1-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine has a molecular weight of 585.47 g/mol, XLogP of 5.73, 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-(4-methylphenyl)sulfanylpurin-2-amine is sourced from PubChem (CID 10303808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).