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

C11H16FN5O4 — CID 58013911

IUPAC2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one
SMILESC[C@@H]1[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C11H16FN5O4/c1-4-6(19)11(12,2-18)21-9(4)17-3-14-5-7(17)15-10(13)16-8(5)20/h3-7,9,18-19H,2H2,1H3,(H3,13,15,16,20)/t4-,5?,6-,7?,9+,11+/m0/s1
InChIKeyPTVROHNGFUGQQN-IIVXEWLUSA-N
MW301.28 g/mol
LogP-2.52
Rot. Bonds2

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

2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one (PubChem CID 58013911) has the molecular formula C11H16FN5O4 and a molecular weight of 301.28 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one
PubChem CID58013911
Molecular FormulaC11H16FN5O4
Molecular Weight301.28 g/mol
Exact Mass301.12
IUPAC Name2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one
SMILESC[C@@H]1[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C11H16FN5O4/c1-4-6(19)11(12,2-18)21-9(4)17-3-14-5-7(17)15-10(13)16-8(5)20/h3-7,9,18-19H,2H2,1H3,(H3,13,15,16,20)/t4-,5?,6-,7?,9+,11+/m0/s1
InChIKeyPTVROHNGFUGQQN-IIVXEWLUSA-N
XLogP-2.52
TPSA132.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 5-2.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one (CID 58013911) is 2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one is C[C@@H]1[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@](F)(CO)[C@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one?
The InChIKey is PTVROHNGFUGQQN-IIVXEWLUSA-N. The full InChI is InChI=1S/C11H16FN5O4/c1-4-6(19)11(12,2-18)21-9(4)17-3-14-5-7(17)15-10(13)16-8(5)20/h3-7,9,18-19H,2H2,1H3,(H3,13,15,16,20)/t4-,5?,6-,7?,9+,11+/m0/s1.
What are the key properties of 2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one?
2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one has a molecular weight of 301.28 g/mol, XLogP of -2.52, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4S,5S)-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 58013911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).