2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde

C12H15N5O5 — CID 91595497

IUPAC2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCC=O
InChIInChI=1S/C12H15N5O5/c13-10-7-11(15-4-14-10)17(5-16-7)12-9(21-2-1-18)8(20)6(3-19)22-12/h1,4-6,8-9,12,19-20H,2-3H2,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKeyZKZXPVZAMOOUDU-WOUKDFQISA-N
MW309.28 g/mol
LogP-1.76
Rot. Bonds5

About 2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde

2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde (PubChem CID 91595497) has the molecular formula C12H15N5O5 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde
PubChem CID91595497
Molecular FormulaC12H15N5O5
Molecular Weight309.28 g/mol
Exact Mass309.11
IUPAC Name2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCC=O
InChIInChI=1S/C12H15N5O5/c13-10-7-11(15-4-14-10)17(5-16-7)12-9(21-2-1-18)8(20)6(3-19)22-12/h1,4-6,8-9,12,19-20H,2-3H2,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKeyZKZXPVZAMOOUDU-WOUKDFQISA-N
XLogP-1.76
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol
CID 22885207
(2R,5R)-5-(6-aminopurin-9-yl)-4-ethenoxy-2-(hydroxymethyl)oxolan-3-ol
CID 69487716
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde?
The IUPAC name of 2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde (CID 91595497) is 2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde?
The canonical SMILES for 2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCC=O.
What is the InChIKey of 2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde?
The InChIKey is ZKZXPVZAMOOUDU-WOUKDFQISA-N. The full InChI is InChI=1S/C12H15N5O5/c13-10-7-11(15-4-14-10)17(5-16-7)12-9(21-2-1-18)8(20)6(3-19)22-12/h1,4-6,8-9,12,19-20H,2-3H2,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde?
2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde has a molecular weight of 309.28 g/mol, XLogP of -1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde is sourced from PubChem (CID 91595497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).