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

C23H24N6O4 — CID 118737963

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1cccc(-c3ccccc3)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H24N6O4/c24-20-17-21(27-12-26-20)29(22-19(32)18(31)16(11-30)33-22)23(28-17)25-10-13-5-4-8-15(9-13)14-6-2-1-3-7-14/h1-9,12,16,18-19,22,30-32H,10-11H2,(H,25,28)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1
InChIKeyGMDSEWBJFIOYKY-WGQQHEPDSA-N
MW448.48 g/mol
LogP1.30
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 118737963) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID118737963
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1cccc(-c3ccccc3)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H24N6O4/c24-20-17-21(27-12-26-20)29(22-19(32)18(31)16(11-30)33-22)23(28-17)25-10-13-5-4-8-15(9-13)14-6-2-1-3-7-14/h1-9,12,16,18-19,22,30-32H,10-11H2,(H,25,28)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1
InChIKeyGMDSEWBJFIOYKY-WGQQHEPDSA-N
XLogP1.30
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460406
(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-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460356
2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
(2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67456224
(2R,3R,4S,5R)-2-[6-amino-8-[(2-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737953
5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-N-[2-(dimethylamino)ethyl]-2-phenylbenzamide
CID 59460387
(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
(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
ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate
CID 59460388

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 118737963) is (2R,3R,4S,5R)-2-[6-amino-8-[(3-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-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(NCc1cccc(-c3ccccc3)c1)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-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GMDSEWBJFIOYKY-WGQQHEPDSA-N. The full InChI is InChI=1S/C23H24N6O4/c24-20-17-21(27-12-26-20)29(22-19(32)18(31)16(11-30)33-22)23(28-17)25-10-13-5-4-8-15(9-13)14-6-2-1-3-7-14/h1-9,12,16,18-19,22,30-32H,10-11H2,(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-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 448.48 g/mol, XLogP of 1.30, 6 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-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 118737963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).