2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide

C18H11F8N5O5 — CID 118606041

IUPAC2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide
SMILESO=C(Nc1nc(Oc2c(F)c(F)c(F)c(F)c2F)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1)C(F)(F)F
InChIInChI=1S/C18H11F8N5O5/c19-7-8(20)10(22)13(11(23)9(7)21)36-15-12-14(28-17(29-15)30-16(34)18(24,25)26)31(3-27-12)6-1-4(33)5(2-32)35-6/h3-6,32-33H,1-2H2,(H,28,29,30,34)/t4-,5-,6-/m1/s1
InChIKeyKFIKWWRRRTUWEZ-HSUXUTPPSA-N
MW529.30 g/mol
LogP2.46
Rot. Bonds5

About 2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide

2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide (PubChem CID 118606041) has the molecular formula C18H11F8N5O5 and a molecular weight of 529.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide
PubChem CID118606041
Molecular FormulaC18H11F8N5O5
Molecular Weight529.30 g/mol
Exact Mass529.06
IUPAC Name2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide
SMILESO=C(Nc1nc(Oc2c(F)c(F)c(F)c(F)c2F)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1)C(F)(F)F
InChIInChI=1S/C18H11F8N5O5/c19-7-8(20)10(22)13(11(23)9(7)21)36-15-12-14(28-17(29-15)30-16(34)18(24,25)26)31(3-27-12)6-1-4(33)5(2-32)35-6/h3-6,32-33H,1-2H2,(H,28,29,30,34)/t4-,5-,6-/m1/s1
InChIKeyKFIKWWRRRTUWEZ-HSUXUTPPSA-N
XLogP2.46
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.30
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
2,2,2-trifluoro-N-[2-[[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]acetamide
CID 14859821
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2S,3R,5R)-5-(2-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921806
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide
CID 139660972
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
CID 135513860
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide (CID 118606041) is 2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide is O=C(Nc1nc(Oc2c(F)c(F)c(F)c(F)c2F)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide?
The InChIKey is KFIKWWRRRTUWEZ-HSUXUTPPSA-N. The full InChI is InChI=1S/C18H11F8N5O5/c19-7-8(20)10(22)13(11(23)9(7)21)36-15-12-14(28-17(29-15)30-16(34)18(24,25)26)31(3-27-12)6-1-4(33)5(2-32)35-6/h3-6,32-33H,1-2H2,(H,28,29,30,34)/t4-,5-,6-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide?
2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide has a molecular weight of 529.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide is sourced from PubChem (CID 118606041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).