1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone

C12H14BrN5O5 — CID 54484299

IUPAC1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@]1(O)Br
InChIInChI=1S/C12H14BrN5O5/c1-5(20)11(21)10(23-6(2-19)12(11,13)22)18-4-17-7-8(14)15-3-16-9(7)18/h3-4,6,10,19,21-22H,2H2,1H3,(H2,14,15,16)/t6-,10-,11+,12-/m1/s1
InChIKeyXRFDUBCCCSJBOD-IJJXPJNWSA-N
MW388.18 g/mol
LogP-1.30
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone

1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone (PubChem CID 54484299) has the molecular formula C12H14BrN5O5 and a molecular weight of 388.18 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
PubChem CID54484299
Molecular FormulaC12H14BrN5O5
Molecular Weight388.18 g/mol
Exact Mass387.02
IUPAC Name1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@]1(O)Br
InChIInChI=1S/C12H14BrN5O5/c1-5(20)11(21)10(23-6(2-19)12(11,13)22)18-4-17-7-8(14)15-3-16-9(7)18/h3-4,6,10,19,21-22H,2H2,1H3,(H2,14,15,16)/t6-,10-,11+,12-/m1/s1
InChIKeyXRFDUBCCCSJBOD-IJJXPJNWSA-N
XLogP-1.30
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 5-1.30
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

[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-dipentyloxolane-3,4-diol
CID 70522706
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 152762007
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 66556212
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid
CID 178182080
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol
CID 66556043

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone (CID 54484299) is 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone is CC(=O)[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@]1(O)Br.
What is the InChIKey of 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone?
The InChIKey is XRFDUBCCCSJBOD-IJJXPJNWSA-N. The full InChI is InChI=1S/C12H14BrN5O5/c1-5(20)11(21)10(23-6(2-19)12(11,13)22)18-4-17-7-8(14)15-3-16-9(7)18/h3-4,6,10,19,21-22H,2H2,1H3,(H2,14,15,16)/t6-,10-,11+,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone?
1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone has a molecular weight of 388.18 g/mol, XLogP of -1.30, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone is sourced from PubChem (CID 54484299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).