(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

C12H13N5O3 — CID 59968635

IUPAC(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)CC1O
InChIInChI=1S/C12H13N5O3/c1-2-12(4-18)7(19)3-8(20-12)17-6-16-9-10(13)14-5-15-11(9)17/h1,5-8,18-19H,3-4H2,(H2,13,14,15)/t7?,8-,12-/m1/s1
InChIKeyHMIGVKANVVLEOA-MOOVTKCVSA-N
MW275.27 g/mol
LogP-0.95
Rot. Bonds2

About (2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 59968635) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
PubChem CID59968635
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)CC1O
InChIInChI=1S/C12H13N5O3/c1-2-12(4-18)7(19)3-8(20-12)17-6-16-9-10(13)14-5-15-11(9)17/h1,5-8,18-19H,3-4H2,(H2,13,14,15)/t7?,8-,12-/m1/s1
InChIKeyHMIGVKANVVLEOA-MOOVTKCVSA-N
XLogP-0.95
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 170544097
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 144664797
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(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,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 176809375
(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol
CID 140899362
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
[3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]methanol
CID 19775067
2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol
CID 21345095
benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166551552
9-[(2R,4S,5S)-4-amino-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 170544096

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol (CID 59968635) is (2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol is C#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)CC1O.
What is the InChIKey of (2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is HMIGVKANVVLEOA-MOOVTKCVSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-12(4-18)7(19)3-8(20-12)17-6-16-9-10(13)14-5-15-11(9)17/h1,5-8,18-19H,3-4H2,(H2,13,14,15)/t7?,8-,12-/m1/s1.
What are the key properties of (2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 275.27 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 59968635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).