[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium

C11H12F3N8O4+ — CID 147852149

IUPAC[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium
SMILESN=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C11H11F3N8O4/c12-11(13,14)3-5(24)10(1-23,20-21-16)26-8(3)22-2-17-4-6(22)18-9(15)19-7(4)25/h2-3,5,8,16,23-24H,1H2,(H2-,15,18,19,25)/p+1/t3-,5-,8+,10+/m0/s1
InChIKeyHVAGZPORLWXCMY-MNNBBBMKSA-O
MW377.26 g/mol
LogP-0.99
Rot. Bonds3

About [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium

[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium (PubChem CID 147852149) has the molecular formula C11H12F3N8O4+ and a molecular weight of 377.26 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium
PubChem CID147852149
Molecular FormulaC11H12F3N8O4+
Molecular Weight377.26 g/mol
Exact Mass377.09
IUPAC Name[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium
SMILESN=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C11H11F3N8O4/c12-11(13,14)3-5(24)10(1-23,20-21-16)26-8(3)22-2-17-4-6(22)18-9(15)19-7(4)25/h2-3,5,8,16,23-24H,1H2,(H2-,15,18,19,25)/p+1/t3-,5-,8+,10+/m0/s1
InChIKeyHVAGZPORLWXCMY-MNNBBBMKSA-O
XLogP-0.99
TPSA189.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 171931093
2-amino-9-[(2R,5R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137159032
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium
CID 135788877
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
CID 163986255
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium?
The IUPAC name of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium (CID 147852149) is [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium?
The canonical SMILES for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium is N=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](C(F)(F)F)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium?
The InChIKey is HVAGZPORLWXCMY-MNNBBBMKSA-O. The full InChI is InChI=1S/C11H11F3N8O4/c12-11(13,14)3-5(24)10(1-23,20-21-16)26-8(3)22-2-17-4-6(22)18-9(15)19-7(4)25/h2-3,5,8,16,23-24H,1H2,(H2-,15,18,19,25)/p+1/t3-,5-,8+,10+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium?
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium has a molecular weight of 377.26 g/mol, XLogP of -0.99, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium is sourced from PubChem (CID 147852149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).