[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol

C12H14N6O2 — CID 170544097

IUPAC[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1N
InChIInChI=1S/C12H14N6O2/c1-2-12(4-19)7(13)3-8(20-12)18-6-17-9-10(14)15-5-16-11(9)18/h1,5-8,19H,3-4,13H2,(H2,14,15,16)/t7-,8+,12+/m0/s1
InChIKeyOUPRBKNVWKBVOI-JOAULVNJSA-N
MW274.28 g/mol
LogP-0.98
Rot. Bonds2

About [(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol

[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol (PubChem CID 170544097) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is [(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol
PubChem CID170544097
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1N
InChIInChI=1S/C12H14N6O2/c1-2-12(4-19)7(13)3-8(20-12)18-6-17-9-10(14)15-5-16-11(9)18/h1,5-8,19H,3-4,13H2,(H2,14,15,16)/t7-,8+,12+/m0/s1
InChIKeyOUPRBKNVWKBVOI-JOAULVNJSA-N
XLogP-0.98
TPSA125.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.98
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

(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
9-[(2R,4S,5S)-4-amino-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 170544096
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
[3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]methanol
CID 19775067
(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 144664797
2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol
CID 21345095
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
[5-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxolan-3-yl]methanol
CID 11630346
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-2-yl]methanol
CID 18650236
actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol
CID 159573490
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol (CID 170544097) is [(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol is C#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1N.
What is the InChIKey of [(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol?
The InChIKey is OUPRBKNVWKBVOI-JOAULVNJSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-2-12(4-19)7(13)3-8(20-12)18-6-17-9-10(14)15-5-16-11(9)18/h1,5-8,19H,3-4,13H2,(H2,14,15,16)/t7-,8+,12+/m0/s1.
What are the key properties of [(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol?
[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol has a molecular weight of 274.28 g/mol, XLogP of -0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol is sourced from PubChem (CID 170544097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).