(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde

C11H13N5O4 — CID 144664797

IUPAC(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@](C=O)(CO)O1
InChIInChI=1S/C11H13N5O4/c12-9-8-10(14-4-13-9)16(5-15-8)7-1-6(19)11(2-17,3-18)20-7/h2,4-7,18-19H,1,3H2,(H2,12,13,14)/t6-,7+,11+/m0/s1
InChIKeyLIYCNVNCLZHZEN-MVKOHCKWSA-N
MW279.26 g/mol
LogP-1.38
Rot. Bonds3

About (2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde

(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde (PubChem CID 144664797) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
PubChem CID144664797
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@](C=O)(CO)O1
InChIInChI=1S/C11H13N5O4/c12-9-8-10(14-4-13-9)16(5-15-8)7-1-6(19)11(2-17,3-18)20-7/h2,4-7,18-19H,1,3H2,(H2,12,13,14)/t6-,7+,11+/m0/s1
InChIKeyLIYCNVNCLZHZEN-MVKOHCKWSA-N
XLogP-1.38
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 131965797
[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 170544097
[3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]methanol
CID 19775067
(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
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-[(E)-prop-1-enyl]oxolan-3-ol
CID 176809457
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-propa-1,2-dienyloxolan-3-ol
CID 169068591
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 143417477
(3S,5R,7S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 173496028

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde (CID 144664797) is (2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The canonical SMILES for (2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@](C=O)(CO)O1.
What is the InChIKey of (2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The InChIKey is LIYCNVNCLZHZEN-MVKOHCKWSA-N. The full InChI is InChI=1S/C11H13N5O4/c12-9-8-10(14-4-13-9)16(5-15-8)7-1-6(19)11(2-17,3-18)20-7/h2,4-7,18-19H,1,3H2,(H2,12,13,14)/t6-,7+,11+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde has a molecular weight of 279.26 g/mol, XLogP of -1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 144664797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).