2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C11H14FN5O5 — CID 135509825

IUPAC2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2OC(CO)(CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1
InChIInChI=1S/C11H14FN5O5/c12-4-6(20)11(1-18,2-19)22-9(4)17-3-14-5-7(17)15-10(13)16-8(5)21/h3-4,6,9,18-20H,1-2H2,(H3,13,15,16,21)/t4-,6-,9+/m0/s1
InChIKeySFHACWVBEMADCQ-QKVARQBESA-N
MW315.26 g/mol
LogP-2.35
Rot. Bonds3

About 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135509825) has the molecular formula C11H14FN5O5 and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135509825
Molecular FormulaC11H14FN5O5
Molecular Weight315.26 g/mol
Exact Mass315.10
IUPAC Name2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2OC(CO)(CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1
InChIInChI=1S/C11H14FN5O5/c12-4-6(20)11(1-18,2-19)22-9(4)17-3-14-5-7(17)15-10(13)16-8(5)21/h3-4,6,9,18-20H,1-2H2,(H3,13,15,16,21)/t4-,6-,9+/m0/s1
InChIKeySFHACWVBEMADCQ-QKVARQBESA-N
XLogP-2.35
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 5-2.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

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
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
[(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-[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
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-[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-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137230343
2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137058076
2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135966920

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135509825) is 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC(CO)(CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is SFHACWVBEMADCQ-QKVARQBESA-N. The full InChI is InChI=1S/C11H14FN5O5/c12-4-6(20)11(1-18,2-19)22-9(4)17-3-14-5-7(17)15-10(13)16-8(5)21/h3-4,6,9,18-20H,1-2H2,(H3,13,15,16,21)/t4-,6-,9+/m0/s1.
What are the key properties of 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 315.26 g/mol, XLogP of -2.35, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135509825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).