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

C20H23N7O4 — CID 15036665

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N7O4/c21-17-14-18(27(9-24-14)19-16(30)15(29)13(8-28)31-19)26-20(25-17)22-6-5-10-7-23-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,23,28-30H,5-6,8H2,(H3,21,22,25,26)/t13-,15-,16-,19-/m1/s1
InChIKeyLGIKGJSUINMKCW-NVQRDWNXSA-N
MW425.45 g/mol
LogP0.16
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 15036665) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID15036665
Molecular FormulaC20H23N7O4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N7O4/c21-17-14-18(27(9-24-14)19-16(30)15(29)13(8-28)31-19)26-20(25-17)22-6-5-10-7-23-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,23,28-30H,5-6,8H2,(H3,21,22,25,26)/t13-,15-,16-,19-/m1/s1
InChIKeyLGIKGJSUINMKCW-NVQRDWNXSA-N
XLogP0.16
TPSA167.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R,4S,5R)-2-[6-amino-2-(3-hydroxypropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876513
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876466
(2R,3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10690318
(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10617043
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-bromothiophen-2-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036616
(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036617
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol
CID 118725233
(2R,5R)-2-[6-amino-2-(2-cyclopentylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57030250

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)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-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(NCCc2c[nH]c3ccccc23)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-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LGIKGJSUINMKCW-NVQRDWNXSA-N. The full InChI is InChI=1S/C20H23N7O4/c21-17-14-18(27(9-24-14)19-16(30)15(29)13(8-28)31-19)26-20(25-17)22-6-5-10-7-23-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,23,28-30H,5-6,8H2,(H3,21,22,25,26)/t13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 425.45 g/mol, XLogP of 0.16, 6 rotatable bonds, 6 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-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 15036665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).