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

C17H18ClN5O6 — CID 66754543

IUPAC(3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCc4cc(Cl)cc(O)c4O)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18ClN5O6/c18-8-1-7(12(26)9(25)2-8)3-19-15-11-16(21-5-20-15)23(6-22-11)17-14(28)13(27)10(4-24)29-17/h1-2,5-6,10,13-14,17,24-28H,3-4H2,(H,19,20,21)/t10-,13-,14-,17?/m1/s1
InChIKeyRIYZLKLIYQIKOU-NVONZOAYSA-N
MW423.81 g/mol
LogP0.11
Rot. Bonds5

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

(3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66754543) has the molecular formula C17H18ClN5O6 and a molecular weight of 423.81 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66754543
Molecular FormulaC17H18ClN5O6
Molecular Weight423.81 g/mol
Exact Mass423.09
IUPAC Name(3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCc4cc(Cl)cc(O)c4O)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18ClN5O6/c18-8-1-7(12(26)9(25)2-8)3-19-15-11-16(21-5-20-15)23(6-22-11)17-14(28)13(27)10(4-24)29-17/h1-2,5-6,10,13-14,17,24-28H,3-4H2,(H,19,20,21)/t10-,13-,14-,17?/m1/s1
InChIKeyRIYZLKLIYQIKOU-NVONZOAYSA-N
XLogP0.11
TPSA166.01 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500423.81
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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-[(3,5-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877127
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(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-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754186
(3S,4S,5R)-2-[6-[(5-fluoro-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399438
(3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754865
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10046077
(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753752
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754968
(3S,4S,5R)-2-[6-[(2-hydroxy-4-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399368

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 66754543) is (3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NCc4cc(Cl)cc(O)c4O)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RIYZLKLIYQIKOU-NVONZOAYSA-N. The full InChI is InChI=1S/C17H18ClN5O6/c18-8-1-7(12(26)9(25)2-8)3-19-15-11-16(21-5-20-15)23(6-22-11)17-14(28)13(27)10(4-24)29-17/h1-2,5-6,10,13-14,17,24-28H,3-4H2,(H,19,20,21)/t10-,13-,14-,17?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 423.81 g/mol, XLogP of 0.11, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66754543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).