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

C26H30N6O5 — CID 59460356

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)Oc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIInChI=1S/C26H30N6O5/c1-14(2)36-18-10-15(8-9-17(18)16-6-4-3-5-7-16)11-28-26-31-20-23(27)29-13-30-24(20)32(26)25-22(35)21(34)19(12-33)37-25/h3-10,13-14,19,21-22,25,33-35H,11-12H2,1-2H3,(H,28,31)(H2,27,29,30)/t19-,21-,22-,25-/m1/s1
InChIKeyHSIMALJPTPODBC-PTGPVQHPSA-N
MW506.56 g/mol
LogP2.09
Rot. Bonds8

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

(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59460356) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID59460356
Molecular FormulaC26H30N6O5
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)Oc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIInChI=1S/C26H30N6O5/c1-14(2)36-18-10-15(8-9-17(18)16-6-4-3-5-7-16)11-28-26-31-20-23(27)29-13-30-24(20)32(26)25-22(35)21(34)19(12-33)37-25/h3-10,13-14,19,21-22,25,33-35H,11-12H2,1-2H3,(H,28,31)(H2,27,29,30)/t19-,21-,22-,25-/m1/s1
InChIKeyHSIMALJPTPODBC-PTGPVQHPSA-N
XLogP2.09
TPSA160.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(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-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737963
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
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-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
(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-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460406
(2R,3R,4S,5R)-2-[6-amino-8-[(2-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737953
2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)Oc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HSIMALJPTPODBC-PTGPVQHPSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-14(2)36-18-10-15(8-9-17(18)16-6-4-3-5-7-16)11-28-26-31-20-23(27)29-13-30-24(20)32(26)25-22(35)21(34)19(12-33)37-25/h3-10,13-14,19,21-22,25,33-35H,11-12H2,1-2H3,(H,28,31)(H2,27,29,30)/t19-,21-,22-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 506.56 g/mol, XLogP of 2.09, 8 rotatable bonds, 5 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-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59460356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).