(2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C26H28N6O4 — CID 15036633

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NCCc2ccc(/C=C/c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H28N6O4/c27-23-20-24(32(15-29-20)25-22(35)21(34)19(14-33)36-25)31-26(30-23)28-13-12-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-11,15,19,21-22,25,33-35H,12-14H2,(H3,27,28,30,31)/b7-6+/t19-,21-,22-,25-/m1/s1
InChIKeyPBPQKLNPYWIIIM-QKYGEXCFSA-N
MW488.55 g/mol
LogP1.85
Rot. Bonds8

About (2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 15036633) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID15036633
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NCCc2ccc(/C=C/c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H28N6O4/c27-23-20-24(32(15-29-20)25-22(35)21(34)19(14-33)36-25)31-26(30-23)28-13-12-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-11,15,19,21-22,25,33-35H,12-14H2,(H3,27,28,30,31)/b7-6+/t19-,21-,22-,25-/m1/s1
InChIKeyPBPQKLNPYWIIIM-QKYGEXCFSA-N
XLogP1.85
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 15036633) is (2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(NCCc2ccc(/C=C/c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PBPQKLNPYWIIIM-QKYGEXCFSA-N. The full InChI is InChI=1S/C26H28N6O4/c27-23-20-24(32(15-29-20)25-22(35)21(34)19(14-33)36-25)31-26(30-23)28-13-12-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-11,15,19,21-22,25,33-35H,12-14H2,(H3,27,28,30,31)/b7-6+/t19-,21-,22-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 488.55 g/mol, XLogP of 1.85, 8 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-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 15036633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).