2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone

C18H18BrN5O5 — CID 21120663

IUPAC2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)C(=O)c2ccc(CBr)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18BrN5O5/c19-5-8-1-3-9(4-2-8)11(25)12(26)15-13(27)14(28)18(29-15)24-7-23-10-16(20)21-6-22-17(10)24/h1-4,6-7,12-15,18,26-28H,5H2,(H2,20,21,22)/t12?,13-,14+,15+,18+/m0/s1
InChIKeyIYXQQOMXWUAAOK-JJSXZHHUSA-N
MW464.28 g/mol
LogP0.17
Rot. Bonds5

About 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone

2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone (PubChem CID 21120663) has the molecular formula C18H18BrN5O5 and a molecular weight of 464.28 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone
PubChem CID21120663
Molecular FormulaC18H18BrN5O5
Molecular Weight464.28 g/mol
Exact Mass463.05
IUPAC Name2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)C(=O)c2ccc(CBr)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18BrN5O5/c19-5-8-1-3-9(4-2-8)11(25)12(26)15-13(27)14(28)18(29-15)24-7-23-10-16(20)21-6-22-17(10)24/h1-4,6-7,12-15,18,26-28H,5H2,(H2,20,21,22)/t12?,13-,14+,15+,18+/m0/s1
InChIKeyIYXQQOMXWUAAOK-JJSXZHHUSA-N
XLogP0.17
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.28
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 57041525
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-prop-2-ynylacetamide
CID 88820554
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
CID 22845156
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(methylselanyl)methyl]oxolane-3,4-diol
CID 90424594
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol
CID 102317448
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(methylsulfanyl)methyl]oxolane-3,4-diol
CID 23253577
3-[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
CID 46874719
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol
CID 133109058
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone?
The IUPAC name of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone (CID 21120663) is 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone?
The canonical SMILES for 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)C(=O)c2ccc(CBr)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone?
The InChIKey is IYXQQOMXWUAAOK-JJSXZHHUSA-N. The full InChI is InChI=1S/C18H18BrN5O5/c19-5-8-1-3-9(4-2-8)11(25)12(26)15-13(27)14(28)18(29-15)24-7-23-10-16(20)21-6-22-17(10)24/h1-4,6-7,12-15,18,26-28H,5H2,(H2,20,21,22)/t12?,13-,14+,15+,18+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone?
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone has a molecular weight of 464.28 g/mol, XLogP of 0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone is sourced from PubChem (CID 21120663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).