(2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C17H21N5O4 — CID 149021880

IUPAC(2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](N2C=NC3/C(=N/Cc4ccccc4)NC=NC32)C(O)C1O
InChIInChI=1S/C17H21N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11-14,16-17,23-25H,6-7H2,(H,18,19,20)/t11-,12?,13?,14?,16?,17-/m1/s1
InChIKeyQDPYDABZVDXEAC-FQIICHMXSA-N
MW359.39 g/mol
LogP-1.31
Rot. Bonds4

About (2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 149021880) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is (2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID149021880
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name(2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](N2C=NC3/C(=N/Cc4ccccc4)NC=NC32)C(O)C1O
InChIInChI=1S/C17H21N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11-14,16-17,23-25H,6-7H2,(H,18,19,20)/t11-,12?,13?,14?,16?,17-/m1/s1
InChIKeyQDPYDABZVDXEAC-FQIICHMXSA-N
XLogP-1.31
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol
CID 166776153
(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 124794322
(2R,3R,4S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11254204
(2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163607581
(2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171471198
(3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247211
2-(hydroxymethyl)-6-[5-(2-phenylethyl)tetrazol-2-yl]oxane-3,4,5-triol
CID 44816688
1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione
CID 123637607
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]oxolane-3,4-diol
CID 24984664
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91699471
1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
CID 54267272
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 149021880) is (2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](N2C=NC3/C(=N/Cc4ccccc4)NC=NC32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QDPYDABZVDXEAC-FQIICHMXSA-N. The full InChI is InChI=1S/C17H21N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11-14,16-17,23-25H,6-7H2,(H,18,19,20)/t11-,12?,13?,14?,16?,17-/m1/s1.
What are the key properties of (2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 359.39 g/mol, XLogP of -1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 149021880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).