[[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate

C15H18BrN5O8 — CID 169094341

IUPAC[[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate
SMILESCCC(=O)OC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@](O)(OC(C)=O)[C@@]1(O)Br
InChIInChI=1S/C15H18BrN5O8/c1-3-7(23)27-12(24)9-14(16,25)15(26,29-6(2)22)13(28-9)21-5-20-8-10(17)18-4-19-11(8)21/h4-5,9,12-13,24-26H,3H2,1-2H3,(H2,17,18,19)/t9-,12?,13-,14-,15-/m1/s1
InChIKeyINVWHHVKTYQYTM-HQAZAOTFSA-N
MW476.24 g/mol
LogP-1.09
Rot. Bonds5

About [[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate

[[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate (PubChem CID 169094341) has the molecular formula C15H18BrN5O8 and a molecular weight of 476.24 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate
PubChem CID169094341
Molecular FormulaC15H18BrN5O8
Molecular Weight476.24 g/mol
Exact Mass475.03
IUPAC Name[[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate
SMILESCCC(=O)OC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@](O)(OC(C)=O)[C@@]1(O)Br
InChIInChI=1S/C15H18BrN5O8/c1-3-7(23)27-12(24)9-14(16,25)15(26,29-6(2)22)13(28-9)21-5-20-8-10(17)18-4-19-11(8)21/h4-5,9,12-13,24-26H,3H2,1-2H3,(H2,17,18,19)/t9-,12?,13-,14-,15-/m1/s1
InChIKeyINVWHHVKTYQYTM-HQAZAOTFSA-N
XLogP-1.09
TPSA192.14 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
CID 54484299
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
CID 70522054
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-dipentyloxolane-3,4-diol
CID 70522706
(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 160863617

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate?
The IUPAC name of [[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate (CID 169094341) is [[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate.
What is the SMILES notation for [[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate?
The canonical SMILES for [[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate is CCC(=O)OC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@](O)(OC(C)=O)[C@@]1(O)Br.
What is the InChIKey of [[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate?
The InChIKey is INVWHHVKTYQYTM-HQAZAOTFSA-N. The full InChI is InChI=1S/C15H18BrN5O8/c1-3-7(23)27-12(24)9-14(16,25)15(26,29-6(2)22)13(28-9)21-5-20-8-10(17)18-4-19-11(8)21/h4-5,9,12-13,24-26H,3H2,1-2H3,(H2,17,18,19)/t9-,12?,13-,14-,15-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate?
[[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate has a molecular weight of 476.24 g/mol, XLogP of -1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-bromo-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] propanoate is sourced from PubChem (CID 169094341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).