(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C16H19FN6O3 — CID 122527474

IUPAC(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N(C)C3CC3)nc(N)nc21
InChIInChI=1S/C16H19FN6O3/c1-3-16(17)11(25)9(6-24)26-14(16)23-7-19-10-12(22(2)8-4-5-8)20-15(18)21-13(10)23/h1,7-9,11,14,24-25H,4-6H2,2H3,(H2,18,20,21)/t9-,11-,14-,16-/m1/s1
InChIKeyWWDFTEWBDIWPFT-ROMFRFKVSA-N
MW362.37 g/mol
LogP-0.40
Rot. Bonds4

About (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 122527474) has the molecular formula C16H19FN6O3 and a molecular weight of 362.37 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID122527474
Molecular FormulaC16H19FN6O3
Molecular Weight362.37 g/mol
Exact Mass362.15
IUPAC Name(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N(C)C3CC3)nc(N)nc21
InChIInChI=1S/C16H19FN6O3/c1-3-16(17)11(25)9(6-24)26-14(16)23-7-19-10-12(22(2)8-4-5-8)20-15(18)21-13(10)23/h1,7-9,11,14,24-25H,4-6H2,2H3,(H2,18,20,21)/t9-,11-,14-,16-/m1/s1
InChIKeyWWDFTEWBDIWPFT-ROMFRFKVSA-N
XLogP-0.40
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 139293687
5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol
CID 141499837
[(1R,3R,4R,5S)-3-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] phosphono hydrogen phosphate
CID 154993105
N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 149405351
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157484062
6-N-cyclopropyl-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 134165947
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 122527474) is (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is C#C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N(C)C3CC3)nc(N)nc21.
What is the InChIKey of (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is WWDFTEWBDIWPFT-ROMFRFKVSA-N. The full InChI is InChI=1S/C16H19FN6O3/c1-3-16(17)11(25)9(6-24)26-14(16)23-7-19-10-12(22(2)8-4-5-8)20-15(18)21-13(10)23/h1,7-9,11,14,24-25H,4-6H2,2H3,(H2,18,20,21)/t9-,11-,14-,16-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 362.37 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 122527474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).