(3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H18BrN5O5 — CID 66754865

IUPAC(3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCc4cc(Br)ccc4O)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18BrN5O5/c18-9-1-2-10(25)8(3-9)4-19-15-12-16(21-6-20-15)23(7-22-12)17-14(27)13(26)11(5-24)28-17/h1-3,6-7,11,13-14,17,24-27H,4-5H2,(H,19,20,21)/t11-,13-,14-,17?/m1/s1
InChIKeyPQEHFYDHEMMJMP-IKYDMHQPSA-N
MW452.27 g/mol
LogP0.52
Rot. Bonds5

About (3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66754865) has the molecular formula C17H18BrN5O5 and a molecular weight of 452.27 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66754865
Molecular FormulaC17H18BrN5O5
Molecular Weight452.27 g/mol
Exact Mass451.05
IUPAC Name(3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCc4cc(Br)ccc4O)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18BrN5O5/c18-9-1-2-10(25)8(3-9)4-19-15-12-16(21-6-20-15)23(7-22-12)17-14(27)13(26)11(5-24)28-17/h1-3,6-7,11,13-14,17,24-27H,4-5H2,(H,19,20,21)/t11-,13-,14-,17?/m1/s1
InChIKeyPQEHFYDHEMMJMP-IKYDMHQPSA-N
XLogP0.52
TPSA145.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5R)-2-[6-[(5-fluoro-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399438
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol
CID 87135808
(3R,4S,5R)-2-[6-[(3-bromo-4-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66755001
(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397952
(3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754543
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10046077
(3S,4S,5R)-2-[6-[(2-hydroxy-4-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399368
(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753752
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754186
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 66754865) is (3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NCc4cc(Br)ccc4O)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PQEHFYDHEMMJMP-IKYDMHQPSA-N. The full InChI is InChI=1S/C17H18BrN5O5/c18-9-1-2-10(25)8(3-9)4-19-15-12-16(21-6-20-15)23(7-22-12)17-14(27)13(26)11(5-24)28-17/h1-3,6-7,11,13-14,17,24-27H,4-5H2,(H,19,20,21)/t11-,13-,14-,17?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 452.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66754865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).