(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

C15H16FN5O3 — CID 176809375

IUPAC(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@]1(CO)O[C@H](n2cnc3c(NC4CC4)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C15H16FN5O3/c1-2-15(6-22)9(23)5-10(24-15)21-7-17-11-12(18-8-3-4-8)19-14(16)20-13(11)21/h1,7-10,22-23H,3-6H2,(H,18,19,20)/t9-,10-,15+/m0/s1
InChIKeyMCHWANWVEYHKEJ-AMJWSMQMSA-N
MW333.32 g/mol
LogP0.18
Rot. Bonds4

About (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 176809375) has the molecular formula C15H16FN5O3 and a molecular weight of 333.32 g/mol. Its IUPAC name is (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
PubChem CID176809375
Molecular FormulaC15H16FN5O3
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@]1(CO)O[C@H](n2cnc3c(NC4CC4)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C15H16FN5O3/c1-2-15(6-22)9(23)5-10(24-15)21-7-17-11-12(18-8-3-4-8)19-14(16)20-13(11)21/h1,7-10,22-23H,3-6H2,(H,18,19,20)/t9-,10-,15+/m0/s1
InChIKeyMCHWANWVEYHKEJ-AMJWSMQMSA-N
XLogP0.18
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
CID 155596836
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91126731
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate
CID 167675410
N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
CID 166026698
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol (CID 176809375) is (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol is C#C[C@]1(CO)O[C@H](n2cnc3c(NC4CC4)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is MCHWANWVEYHKEJ-AMJWSMQMSA-N. The full InChI is InChI=1S/C15H16FN5O3/c1-2-15(6-22)9(23)5-10(24-15)21-7-17-11-12(18-8-3-4-8)19-14(16)20-13(11)21/h1,7-10,22-23H,3-6H2,(H,18,19,20)/t9-,10-,15+/m0/s1.
What are the key properties of (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 333.32 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 176809375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).