9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one

C13H17FN6O4 — CID 137230335

IUPAC9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one
SMILESC=NC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H17FN6O4/c1-15-3-13(4-21)8(22)6(14)11(24-13)20-5-17-7-9(20)18-12(16-2)19-10(7)23/h5-6,8,11,21-22H,1,3-4H2,2H3,(H2,16,18,19,23)/t6-,8+,11-,13-/m1/s1
InChIKeyZGJGVJSINWVVMY-HUHPYQOSSA-N
MW340.32 g/mol
LogP-1.18
Rot. Bonds5

About 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one

9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one (PubChem CID 137230335) has the molecular formula C13H17FN6O4 and a molecular weight of 340.32 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one
PubChem CID137230335
Molecular FormulaC13H17FN6O4
Molecular Weight340.32 g/mol
Exact Mass340.13
IUPAC Name9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one
SMILESC=NC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H17FN6O4/c1-15-3-13(4-21)8(22)6(14)11(24-13)20-5-17-7-9(20)18-12(16-2)19-10(7)23/h5-6,8,11,21-22H,1,3-4H2,2H3,(H2,16,18,19,23)/t6-,8+,11-,13-/m1/s1
InChIKeyZGJGVJSINWVVMY-HUHPYQOSSA-N
XLogP-1.18
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one 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
[(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
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
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136635712
9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 174114286
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one
CID 136627844
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71761492
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-2-ynyloxolan-2-yl]-1H-purin-6-one
CID 136630729
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 140610559
9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 160658966
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one?
The IUPAC name of 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) is 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one is C=NC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](F)[C@@H]1O.
What is the InChIKey of 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one?
The InChIKey is ZGJGVJSINWVVMY-HUHPYQOSSA-N. The full InChI is InChI=1S/C13H17FN6O4/c1-15-3-13(4-21)8(22)6(14)11(24-13)20-5-17-7-9(20)18-12(16-2)19-10(7)23/h5-6,8,11,21-22H,1,3-4H2,2H3,(H2,16,18,19,23)/t6-,8+,11-,13-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one?
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one has a molecular weight of 340.32 g/mol, XLogP of -1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one is sourced from PubChem (CID 137230335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).