(2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H19N5O5 — CID 23983758

IUPAC(2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[O-][n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NCc3ccccc3)c21
InChIInChI=1S/C17H19N5O5/c23-7-11-13(24)14(25)17(27-11)21-9-22(26)12-15(19-8-20-16(12)21)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKeyUVWKJSZVBOSARJ-LSCFUAHRSA-N
MW373.37 g/mol
LogP-0.71
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 23983758) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID23983758
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name(2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[O-][n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NCc3ccccc3)c21
InChIInChI=1S/C17H19N5O5/c23-7-11-13(24)14(25)17(27-11)21-9-22(26)12-15(19-8-20-16(12)21)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKeyUVWKJSZVBOSARJ-LSCFUAHRSA-N
XLogP-0.71
TPSA139.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-[8-(aminomethyl)-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86679048
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 102067546
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226
(2S,3S,5R)-2-[4-(benzylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163666924
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 71267822
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754206

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 23983758) is (2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is [O-][n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NCc3ccccc3)c21.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UVWKJSZVBOSARJ-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H19N5O5/c23-7-11-13(24)14(25)17(27-11)21-9-22(26)12-15(19-8-20-16(12)21)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 373.37 g/mol, XLogP of -0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(benzylamino)-7-oxidopurin-7-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 23983758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).