(2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C23H24N6O5 — CID 59460406

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc(-c3ccccc3)cc1O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H24N6O5/c24-20-17-21(27-11-26-20)29(22-19(33)18(32)16(10-30)34-22)23(28-17)25-9-14-7-6-13(8-15(14)31)12-4-2-1-3-5-12/h1-8,11,16,18-19,22,30-33H,9-10H2,(H,25,28)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1
InChIKeyAHLIJPWOPNMWJJ-WGQQHEPDSA-N
MW464.48 g/mol
LogP1.00
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59460406) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID59460406
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc(-c3ccccc3)cc1O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H24N6O5/c24-20-17-21(27-11-26-20)29(22-19(33)18(32)16(10-30)34-22)23(28-17)25-9-14-7-6-13(8-15(14)31)12-4-2-1-3-5-12/h1-8,11,16,18-19,22,30-33H,9-10H2,(H,25,28)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1
InChIKeyAHLIJPWOPNMWJJ-WGQQHEPDSA-N
XLogP1.00
TPSA171.80 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.48
LogP ≤ 51.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737963
(2R,3R,4S,5R)-2-[6-amino-8-[(2-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737953
(2R,5R)-2-[6-amino-8-[[4-(3-ethoxyphenyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67455368
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460356
(2R,3R,4S,5R)-2-[6-amino-8-(2-phenoxyethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034992
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460484

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 59460406) is (2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)cc1O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is AHLIJPWOPNMWJJ-WGQQHEPDSA-N. The full InChI is InChI=1S/C23H24N6O5/c24-20-17-21(27-11-26-20)29(22-19(33)18(32)16(10-30)34-22)23(28-17)25-9-14-7-6-13(8-15(14)31)12-4-2-1-3-5-12/h1-8,11,16,18-19,22,30-33H,9-10H2,(H,25,28)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 464.48 g/mol, XLogP of 1.00, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59460406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).