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

C20H22N6O4 — CID 70869217

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol
SMILESCC(c1c[nH]c2ccccc12)[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22N6O4/c1-10(12-6-22-13-5-3-2-4-11(12)13)20(17(29)16(28)14(7-27)30-20)26-9-25-15-18(21)23-8-24-19(15)26/h2-6,8-10,14,16-17,22,27-29H,7H2,1H3,(H2,21,23,24)/t10?,14-,16-,17-,20-/m1/s1
InChIKeyOYJYRYHZTKDTIZ-ZKFWECIDSA-N
MW410.43 g/mol
LogP0.46
Rot. Bonds4

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

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol (PubChem CID 70869217) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol
PubChem CID70869217
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol
SMILESCC(c1c[nH]c2ccccc12)[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22N6O4/c1-10(12-6-22-13-5-3-2-4-11(12)13)20(17(29)16(28)14(7-27)30-20)26-9-25-15-18(21)23-8-24-19(15)26/h2-6,8-10,14,16-17,22,27-29H,7H2,1H3,(H2,21,23,24)/t10?,14-,16-,17-,20-/m1/s1
InChIKeyOYJYRYHZTKDTIZ-ZKFWECIDSA-N
XLogP0.46
TPSA155.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869186
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol
CID 68960926
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-benzyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67643724
1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87586409
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one
CID 140972278
(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol
CID 66830952

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol (CID 70869217) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol is CC(c1c[nH]c2ccccc12)[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol?
The InChIKey is OYJYRYHZTKDTIZ-ZKFWECIDSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-10(12-6-22-13-5-3-2-4-11(12)13)20(17(29)16(28)14(7-27)30-20)26-9-25-15-18(21)23-8-24-19(15)26/h2-6,8-10,14,16-17,22,27-29H,7H2,1H3,(H2,21,23,24)/t10?,14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol has a molecular weight of 410.43 g/mol, XLogP of 0.46, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol is sourced from PubChem (CID 70869217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).