6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine

C19H18F6N5O6PS — CID 15987242

IUPAC6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine
SMILESNc1nc(Sc2ccc3c(c2)OCO3)c2ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c2n1
InChIInChI=1S/C19H18F6N5O6PS/c20-18(21,22)6-35-37(31,36-7-19(23,24)25)10-32-4-3-30-8-27-14-15(30)28-17(26)29-16(14)38-11-1-2-12-13(5-11)34-9-33-12/h1-2,5,8H,3-4,6-7,9-10H2,(H2,26,28,29)
InChIKeyRPUYZPWFSCSGBQ-UHFFFAOYSA-N
MW589.41 g/mol
LogP4.61
Rot. Bonds11

About 6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine

6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine (PubChem CID 15987242) has the molecular formula C19H18F6N5O6PS and a molecular weight of 589.41 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine
PubChem CID15987242
Molecular FormulaC19H18F6N5O6PS
Molecular Weight589.41 g/mol
Exact Mass589.06
IUPAC Name6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine
SMILESNc1nc(Sc2ccc3c(c2)OCO3)c2ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c2n1
InChIInChI=1S/C19H18F6N5O6PS/c20-18(21,22)6-35-37(31,36-7-19(23,24)25)10-32-4-3-30-8-27-14-15(30)28-17(26)29-16(14)38-11-1-2-12-13(5-11)34-9-33-12/h1-2,5,8H,3-4,6-7,9-10H2,(H2,26,28,29)
InChIKeyRPUYZPWFSCSGBQ-UHFFFAOYSA-N
XLogP4.61
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine (CID 15987242) is 6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine is Nc1nc(Sc2ccc3c(c2)OCO3)c2ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c2n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine?
The InChIKey is RPUYZPWFSCSGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N5O6PS/c20-18(21,22)6-35-37(31,36-7-19(23,24)25)10-32-4-3-30-8-27-14-15(30)28-17(26)29-16(14)38-11-1-2-12-13(5-11)34-9-33-12/h1-2,5,8H,3-4,6-7,9-10H2,(H2,26,28,29).
What are the key properties of 6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine?
6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine has a molecular weight of 589.41 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine is sourced from PubChem (CID 15987242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).