3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate

C16H17F3N5O5PS — CID 10140579

IUPAC3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate
SMILESNc1nc(Sc2cccc(O)c2)c2ncn(CCCOP(=O)(O)OCC(F)(F)F)c2n1
InChIInChI=1S/C16H17F3N5O5PS/c17-16(18,19)8-29-30(26,27)28-6-2-5-24-9-21-12-13(24)22-15(20)23-14(12)31-11-4-1-3-10(25)7-11/h1,3-4,7,9,25H,2,5-6,8H2,(H,26,27)(H2,20,22,23)
InChIKeyDKZNFNYIPWAVCU-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.35
Rot. Bonds9

About 3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate

3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate (PubChem CID 10140579) has the molecular formula C16H17F3N5O5PS and a molecular weight of 479.38 g/mol. Its IUPAC name is 3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate.

Molecular Properties

Compound Name3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate
PubChem CID10140579
Molecular FormulaC16H17F3N5O5PS
Molecular Weight479.38 g/mol
Exact Mass479.06
IUPAC Name3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate
SMILESNc1nc(Sc2cccc(O)c2)c2ncn(CCCOP(=O)(O)OCC(F)(F)F)c2n1
InChIInChI=1S/C16H17F3N5O5PS/c17-16(18,19)8-29-30(26,27)28-6-2-5-24-9-21-12-13(24)22-15(20)23-14(12)31-11-4-1-3-10(25)7-11/h1,3-4,7,9,25H,2,5-6,8H2,(H,26,27)(H2,20,22,23)
InChIKeyDKZNFNYIPWAVCU-UHFFFAOYSA-N
XLogP3.35
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate?
The IUPAC name of 3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate (CID 10140579) is 3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate.
What is the SMILES notation for 3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate?
The canonical SMILES for 3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate is Nc1nc(Sc2cccc(O)c2)c2ncn(CCCOP(=O)(O)OCC(F)(F)F)c2n1.
What is the InChIKey of 3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate?
The InChIKey is DKZNFNYIPWAVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N5O5PS/c17-16(18,19)8-29-30(26,27)28-6-2-5-24-9-21-12-13(24)22-15(20)23-14(12)31-11-4-1-3-10(25)7-11/h1,3-4,7,9,25H,2,5-6,8H2,(H,26,27)(H2,20,22,23).
What are the key properties of 3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate?
3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate has a molecular weight of 479.38 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate is sourced from PubChem (CID 10140579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).