(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol

C14H17N5O4 — CID 144766649

IUPAC(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol
SMILESC#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@](C)(COC)[C@H]1O
InChIInChI=1S/C14H17N5O4/c1-4-14(21)11(20)13(2,5-22-3)23-12(14)19-7-18-8-9(15)16-6-17-10(8)19/h1,6-7,11-12,20-21H,5H2,2-3H3,(H2,15,16,17)/t11-,12-,13-,14-/m1/s1
InChIKeyHQDBATGEUFHSOS-AAVRWANBSA-N
MW319.32 g/mol
LogP-0.93
Rot. Bonds3

About (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol

(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol (PubChem CID 144766649) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol
PubChem CID144766649
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol
SMILESC#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@](C)(COC)[C@H]1O
InChIInChI=1S/C14H17N5O4/c1-4-14(21)11(20)13(2,5-22-3)23-12(14)19-7-18-8-9(15)16-6-17-10(8)19/h1,6-7,11-12,20-21H,5H2,2-3H3,(H2,15,16,17)/t11-,12-,13-,14-/m1/s1
InChIKeyHQDBATGEUFHSOS-AAVRWANBSA-N
XLogP-0.93
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol 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

(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 144985511
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
CID 138675385
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
(1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 166979984
(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 160863617
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
9-[(3aR,5R,6S)-6-methoxy-3a-(methoxymethyl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-yl]purin-6-amine
CID 59133676
(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol
CID 59157757
(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol (CID 144766649) is (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol is C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@](C)(COC)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol?
The InChIKey is HQDBATGEUFHSOS-AAVRWANBSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-4-14(21)11(20)13(2,5-22-3)23-12(14)19-7-18-8-9(15)16-6-17-10(8)19/h1,6-7,11-12,20-21H,5H2,2-3H3,(H2,15,16,17)/t11-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol has a molecular weight of 319.32 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol is sourced from PubChem (CID 144766649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).