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

C17H19N5O6 — CID 121397952

IUPAC(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4O)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19N5O6/c23-5-11-13(26)14(27)17(28-11)22-7-21-12-15(19-6-20-16(12)22)18-4-8-1-2-9(24)3-10(8)25/h1-3,6-7,11,13-14,17,23-27H,4-5H2,(H,18,19,20)/t11-,13-,14+,17-/m1/s1
InChIKeyJQFPGPVUQCRXMX-MBMVNNNZSA-N
MW389.37 g/mol
LogP-0.54
Rot. Bonds5

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

(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 121397952) has the molecular formula C17H19N5O6 and a molecular weight of 389.37 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID121397952
Molecular FormulaC17H19N5O6
Molecular Weight389.37 g/mol
Exact Mass389.13
IUPAC Name(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4O)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19N5O6/c23-5-11-13(26)14(27)17(28-11)22-7-21-12-15(19-6-20-16(12)22)18-4-8-1-2-9(24)3-10(8)25/h1-3,6-7,11,13-14,17,23-27H,4-5H2,(H,18,19,20)/t11-,13-,14+,17-/m1/s1
InChIKeyJQFPGPVUQCRXMX-MBMVNNNZSA-N
XLogP-0.54
TPSA166.01 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500389.37
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(3S,4S,5R)-2-[6-[(2-hydroxy-4-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399368
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
(3S,4S,5R)-2-[6-[(5-fluoro-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399438
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10046077
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(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-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226
(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
(3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754543
(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753752

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 121397952) is (2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4O)ncnc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is JQFPGPVUQCRXMX-MBMVNNNZSA-N. The full InChI is InChI=1S/C17H19N5O6/c23-5-11-13(26)14(27)17(28-11)22-7-21-12-15(19-6-20-16(12)22)18-4-8-1-2-9(24)3-10(8)25/h1-3,6-7,11,13-14,17,23-27H,4-5H2,(H,18,19,20)/t11-,13-,14+,17-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 389.37 g/mol, XLogP of -0.54, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 121397952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).