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

C17H19N5O5 — CID 141398371

IUPAC(2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@](Cc2ccccc2)(n2cnc3c(NO)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N5O5/c23-7-11-13(24)14(25)17(27-11,6-10-4-2-1-3-5-10)22-9-20-12-15(21-26)18-8-19-16(12)22/h1-5,8-9,11,13-14,23-26H,6-7H2,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
InChIKeyXZLIMRPGBHFRLC-LSCFUAHRSA-N
MW373.37 g/mol
LogP-0.36
Rot. Bonds5

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

(2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 141398371) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID141398371
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name(2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@](Cc2ccccc2)(n2cnc3c(NO)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N5O5/c23-7-11-13(24)14(25)17(27-11,6-10-4-2-1-3-5-10)22-9-20-12-15(21-26)18-8-19-16(12)22/h1-5,8-9,11,13-14,23-26H,6-7H2,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
InChIKeyXZLIMRPGBHFRLC-LSCFUAHRSA-N
XLogP-0.36
TPSA145.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409
(2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70179917
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-benzyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67643724
(3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 46873930
2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide
CID 151466830
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(5,5-diphenylpentyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70425484
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol
CID 175857754
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-bromothiophen-3-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118038550
ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142636813
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 141398371) is (2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@](Cc2ccccc2)(n2cnc3c(NO)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XZLIMRPGBHFRLC-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H19N5O5/c23-7-11-13(24)14(25)17(27-11,6-10-4-2-1-3-5-10)22-9-20-12-15(21-26)18-8-19-16(12)22/h1-5,8-9,11,13-14,23-26H,6-7H2,(H,18,19,21)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 373.37 g/mol, XLogP of -0.36, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 141398371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).