[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium

C24H32F2N16O8+2 — CID 157299929

IUPAC[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium
SMILESN=[N+]=NC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O.[3H]CCNc1nc2c(ncn2[C@@H]2O[C@@](CO)(CN=[N+]=N)[C@@H](O)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C13H17FN8O4.C11H13FN8O4/c1-2-16-12-19-9-7(10(25)20-12)17-5-22(9)11-6(14)8(24)13(4-23,26-11)3-18-21-15;12-4-6(22)11(2-21,1-16-19-14)24-9(4)20-3-15-5-7(20)17-10(13)18-8(5)23/h5-6,8,11,15,23-24H,2-4H2,1H3,(H-,16,19,20,25);3-4,6,9,14,21-22H,1-2H2,(H2-,13,17,18,23)/p+2/t6-,8+,11-,13-;4-,6+,9-,11-/m11/s1/i1T;
InChIKeyBBTWLQQBMUWUMF-XXQSPCHGSA-P
MW712.63 g/mol
LogP-2.73
Rot. Bonds11

About [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium (PubChem CID 157299929) has the molecular formula C24H32F2N16O8+2 and a molecular weight of 712.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium
PubChem CID157299929
Molecular FormulaC24H32F2N16O8+2
Molecular Weight712.63 g/mol
Exact Mass712.26
IUPAC Name[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium
SMILESN=[N+]=NC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O.[3H]CCNc1nc2c(ncn2[C@@H]2O[C@@](CO)(CN=[N+]=N)[C@@H](O)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C13H17FN8O4.C11H13FN8O4/c1-2-16-12-19-9-7(10(25)20-12)17-5-22(9)11-6(14)8(24)13(4-23,26-11)3-18-21-15;12-4-6(22)11(2-21,1-16-19-14)24-9(4)20-3-15-5-7(20)17-10(13)18-8(5)23/h5-6,8,11,15,23-24H,2-4H2,1H3,(H-,16,19,20,25);3-4,6,9,14,21-22H,1-2H2,(H2-,13,17,18,23)/p+2/t6-,8+,11-,13-;4-,6+,9-,11-/m11/s1/i1T;
InChIKeyBBTWLQQBMUWUMF-XXQSPCHGSA-P
XLogP-2.73
TPSA365.19 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.63
LogP ≤ 5-2.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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'}

Analyze [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium with MolForge

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Launch Full Analysis

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
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one
CID 137230335
2-amino-9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(aminomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;methane
CID 158589838
[(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
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-2-ynyloxolan-2-yl]-1H-purin-6-one
CID 136630729
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium
CID 135788877
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium
CID 161138974
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-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137230343

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium?
The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium (CID 157299929) is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium is N=[N+]=NC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O.[3H]CCNc1nc2c(ncn2[C@@H]2O[C@@](CO)(CN=[N+]=N)[C@@H](O)[C@H]2F)c(=O)[nH]1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium?
The InChIKey is BBTWLQQBMUWUMF-XXQSPCHGSA-P. The full InChI is InChI=1S/C13H17FN8O4.C11H13FN8O4/c1-2-16-12-19-9-7(10(25)20-12)17-5-22(9)11-6(14)8(24)13(4-23,26-11)3-18-21-15;12-4-6(22)11(2-21,1-16-19-14)24-9(4)20-3-15-5-7(20)17-10(13)18-8(5)23/h5-6,8,11,15,23-24H,2-4H2,1H3,(H-,16,19,20,25);3-4,6,9,14,21-22H,1-2H2,(H2-,13,17,18,23)/p+2/t6-,8+,11-,13-;4-,6+,9-,11-/m11/s1/i1T;.
What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium?
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium has a molecular weight of 712.63 g/mol, XLogP of -2.73, 11 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium is sourced from PubChem (CID 157299929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).