(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate

C10H15FN6O4 — CID 163209763

IUPAC(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
SMILESNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c2n1.O
InChIInChI=1S/C10H13FN6O3.H2O/c11-4-6(19)3(1-18)20-9(4)17-2-14-5-7(12)15-10(13)16-8(5)17;/h2-4,6,9,18-19H,1H2,(H4,12,13,15,16);1H2/t3-,4-,6-,9-;/m1./s1
InChIKeyFTONQVILOITLMZ-BXLLKWGRSA-N
MW302.27 g/mol
LogP-2.25
Rot. Bonds2

About (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate

(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate (PubChem CID 163209763) has the molecular formula C10H15FN6O4 and a molecular weight of 302.27 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
PubChem CID163209763
Molecular FormulaC10H15FN6O4
Molecular Weight302.27 g/mol
Exact Mass302.11
IUPAC Name(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
SMILESNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c2n1.O
InChIInChI=1S/C10H13FN6O3.H2O/c11-4-6(19)3(1-18)20-9(4)17-2-14-5-7(12)15-10(13)16-8(5)17;/h2-4,6,9,18-19H,1H2,(H4,12,13,15,16);1H2/t3-,4-,6-,9-;/m1./s1
InChIKeyFTONQVILOITLMZ-BXLLKWGRSA-N
XLogP-2.25
TPSA176.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate with MolForge

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Related Compounds

(2R,3R,4S,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 137482466
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
(2R,3R,4R,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10379075
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 134165870
(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 144853999
5-(2-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 19934353
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate?
The IUPAC name of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate (CID 163209763) is (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate.
What is the SMILES notation for (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate?
The canonical SMILES for (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate is Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c2n1.O.
What is the InChIKey of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate?
The InChIKey is FTONQVILOITLMZ-BXLLKWGRSA-N. The full InChI is InChI=1S/C10H13FN6O3.H2O/c11-4-6(19)3(1-18)20-9(4)17-2-14-5-7(12)15-10(13)16-8(5)17;/h2-4,6,9,18-19H,1H2,(H4,12,13,15,16);1H2/t3-,4-,6-,9-;/m1./s1.
What are the key properties of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate?
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate has a molecular weight of 302.27 g/mol, XLogP of -2.25, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate is sourced from PubChem (CID 163209763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).