(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol

C26H26N6O5 — CID 24832765

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccc(Oc6ccccc6)cc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H26N6O5/c33-12-20-22(34)23(35)26(37-20)32-14-31-21-24(29-13-30-25(21)32)27-9-8-15-11-28-19-7-6-17(10-18(15)19)36-16-4-2-1-3-5-16/h1-7,10-11,13-14,20,22-23,26,28,33-35H,8-9,12H2,(H,27,29,30)/t20-,22-,23-,26-/m1/s1
InChIKeyZSMZCVSTROKSKT-HUBRGWSESA-N
MW502.53 g/mol
LogP2.37
Rot. Bonds8

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 24832765) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID24832765
Molecular FormulaC26H26N6O5
Molecular Weight502.53 g/mol
Exact Mass502.20
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccc(Oc6ccccc6)cc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H26N6O5/c33-12-20-22(34)23(35)26(37-20)32-14-31-21-24(29-13-30-25(21)32)27-9-8-15-11-28-19-7-6-17(10-18(15)19)36-16-4-2-1-3-5-16/h1-7,10-11,13-14,20,22-23,26,28,33-35H,8-9,12H2,(H,27,29,30)/t20-,22-,23-,26-/m1/s1
InChIKeyZSMZCVSTROKSKT-HUBRGWSESA-N
XLogP2.37
TPSA150.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol
CID 10918310
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide
CID 11146786
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]-4-methoxyquinoline-2-carboxamide
CID 11735137
2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 135271581
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 154430284
(5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol
CID 146830170
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036665
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 153099024
2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 87771661

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol (CID 24832765) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccc(Oc6ccccc6)cc45)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is ZSMZCVSTROKSKT-HUBRGWSESA-N. The full InChI is InChI=1S/C26H26N6O5/c33-12-20-22(34)23(35)26(37-20)32-14-31-21-24(29-13-30-25(21)32)27-9-8-15-11-28-19-7-6-17(10-18(15)19)36-16-4-2-1-3-5-16/h1-7,10-11,13-14,20,22-23,26,28,33-35H,8-9,12H2,(H,27,29,30)/t20-,22-,23-,26-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 502.53 g/mol, XLogP of 2.37, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 24832765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).