(2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C17H19N5O5 — CID 70179917

IUPAC(2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[H]/N=c1/c2ncn([C@]3(Cc4ccccc4)O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1O
InChIInChI=1S/C17H19N5O5/c18-15-12-16(20-9-22(15)26)21(8-19-12)17(6-10-4-2-1-3-5-10)14(25)13(24)11(7-23)27-17/h1-5,8-9,11,13-14,18,23-26H,6-7H2/b18-15-/t11-,13-,14-,17-/m1/s1
InChIKeyCOGUSRRFPGVHQD-ASIMTJLASA-N
MW373.37 g/mol
LogP-1.04
Rot. Bonds4

About (2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70179917) 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-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70179917
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name(2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[H]/N=c1/c2ncn([C@]3(Cc4ccccc4)O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1O
InChIInChI=1S/C17H19N5O5/c18-15-12-16(20-9-22(15)26)21(8-19-12)17(6-10-4-2-1-3-5-10)14(25)13(24)11(7-23)27-17/h1-5,8-9,11,13-14,18,23-26H,6-7H2/b18-15-/t11-,13-,14-,17-/m1/s1
InChIKeyCOGUSRRFPGVHQD-ASIMTJLASA-N
XLogP-1.04
TPSA149.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 70179917) is (2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is [H]/N=c1/c2ncn([C@]3(Cc4ccccc4)O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1O.
What is the InChIKey of (2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is COGUSRRFPGVHQD-ASIMTJLASA-N. The full InChI is InChI=1S/C17H19N5O5/c18-15-12-16(20-9-22(15)26)21(8-19-12)17(6-10-4-2-1-3-5-10)14(25)13(24)11(7-23)27-17/h1-5,8-9,11,13-14,18,23-26H,6-7H2/b18-15-/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-benzyl-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 373.37 g/mol, XLogP of -1.04, 4 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-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70179917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).