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

C20H25N5O4 — CID 71355811

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N5O4/c26-10-14-16(27)17(28)20(29-14)25-12-24-15-18(22-11-23-19(15)25)21-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,26-28H,4-5,8-10H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKeyQNQVVNSRYWTXJV-WVSUBDOOSA-N
MW399.45 g/mol
LogP0.87
Rot. Bonds8

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 71355811) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID71355811
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N5O4/c26-10-14-16(27)17(28)20(29-14)25-12-24-15-18(22-11-23-19(15)25)21-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,26-28H,4-5,8-10H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKeyQNQVVNSRYWTXJV-WVSUBDOOSA-N
XLogP0.87
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol (CID 71355811) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is QNQVVNSRYWTXJV-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H25N5O4/c26-10-14-16(27)17(28)20(29-14)25-12-24-15-18(22-11-23-19(15)25)21-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,26-28H,4-5,8-10H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 399.45 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 71355811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).