[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate

C11H12F3N5O6S — CID 171428928

IUPAC[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESNc1ncnc2c1ncn2C1OC(CO)C(OS(=O)(=O)C(F)(F)F)C1O
InChIInChI=1S/C11H12F3N5O6S/c12-11(13,14)26(22,23)25-7-4(1-20)24-10(6(7)21)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1H2,(H2,15,16,17)
InChIKeyHNYPNQCFAGGOIV-UHFFFAOYSA-N
MW399.31 g/mol
LogP-1.11
Rot. Bonds4

About [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate

[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate (PubChem CID 171428928) has the molecular formula C11H12F3N5O6S and a molecular weight of 399.31 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate
PubChem CID171428928
Molecular FormulaC11H12F3N5O6S
Molecular Weight399.31 g/mol
Exact Mass399.05
IUPAC Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESNc1ncnc2c1ncn2C1OC(CO)C(OS(=O)(=O)C(F)(F)F)C1O
InChIInChI=1S/C11H12F3N5O6S/c12-11(13,14)26(22,23)25-7-4(1-20)24-10(6(7)21)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1H2,(H2,15,16,17)
InChIKeyHNYPNQCFAGGOIV-UHFFFAOYSA-N
XLogP-1.11
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.31
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
CID 87060048
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 56977453
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 53432418
N-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyacetamide
CID 91120567
N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 87800869
(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 69356785
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate (CID 171428928) is [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate is Nc1ncnc2c1ncn2C1OC(CO)C(OS(=O)(=O)C(F)(F)F)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is HNYPNQCFAGGOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O6S/c12-11(13,14)26(22,23)25-7-4(1-20)24-10(6(7)21)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1H2,(H2,15,16,17).
What are the key properties of [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 399.31 g/mol, XLogP of -1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171428928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).