(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol

C12H13N5O3 — CID 54208197

IUPAC(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H13N5O3/c1-2-6-9(19)7(3-18)20-12(6)17-5-16-8-10(13)14-4-15-11(8)17/h1,4-7,9,12,18-19H,3H2,(H2,13,14,15)/t6-,7-,9+,12-/m1/s1
InChIKeyPUAXRPYBCYCQFX-PNFUHCLESA-N
MW275.27 g/mol
LogP-1.09
Rot. Bonds2

About (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 54208197) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol
PubChem CID54208197
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H13N5O3/c1-2-6-9(19)7(3-18)20-12(6)17-5-16-8-10(13)14-4-15-11(8)17/h1,4-7,9,12,18-19H,3H2,(H2,13,14,15)/t6-,7-,9+,12-/m1/s1
InChIKeyPUAXRPYBCYCQFX-PNFUHCLESA-N
XLogP-1.09
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 ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
(2R,5R)-5-(6-aminopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57111415
(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 14805334

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol (CID 54208197) is (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol is C#C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is PUAXRPYBCYCQFX-PNFUHCLESA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-6-9(19)7(3-18)20-12(6)17-5-16-8-10(13)14-4-15-11(8)17/h1,4-7,9,12,18-19H,3H2,(H2,13,14,15)/t6-,7-,9+,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 275.27 g/mol, XLogP of -1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 54208197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).