(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol

C21H30N8O3 — CID 130214890

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol
SMILESCCN(CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Cc1ccncc1
InChIInChI=1S/C21H30N8O3/c1-3-28(10-14-4-6-23-7-5-14)9-8-27(2)11-15-17(30)18(31)21(32-15)29-13-26-16-19(22)24-12-25-20(16)29/h4-7,12-13,15,17-18,21,30-31H,3,8-11H2,1-2H3,(H2,22,24,25)/t15-,17-,18-,21-/m1/s1
InChIKeyHOGWGBAOCVMLOE-QTQZEZTPSA-N
MW442.52 g/mol
LogP-0.12
Rot. Bonds9

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol (PubChem CID 130214890) has the molecular formula C21H30N8O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol
PubChem CID130214890
Molecular FormulaC21H30N8O3
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol
SMILESCCN(CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Cc1ccncc1
InChIInChI=1S/C21H30N8O3/c1-3-28(10-14-4-6-23-7-5-14)9-8-27(2)11-15-17(30)18(31)21(32-15)29-13-26-16-19(22)24-12-25-20(16)29/h4-7,12-13,15,17-18,21,30-31H,3,8-11H2,1-2H3,(H2,22,24,25)/t15-,17-,18-,21-/m1/s1
InChIKeyHOGWGBAOCVMLOE-QTQZEZTPSA-N
XLogP-0.12
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol
CID 130214923
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl(2-methylpropyl)amino]methyl]oxolane-3,4-diol
CID 71404582
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[2-(4-hydroxyphenyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214940
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[(4-fluorophenyl)methylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214884
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(2-methoxyethylamino)ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214929
(2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 57042615
(2R,3S,4R,5R)-2-[[[(Z)-4-amino-2-fluorobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 14722772
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide
CID 130228092
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol (CID 130214890) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol is CCN(CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Cc1ccncc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol?
The InChIKey is HOGWGBAOCVMLOE-QTQZEZTPSA-N. The full InChI is InChI=1S/C21H30N8O3/c1-3-28(10-14-4-6-23-7-5-14)9-8-27(2)11-15-17(30)18(31)21(32-15)29-13-26-16-19(22)24-12-25-20(16)29/h4-7,12-13,15,17-18,21,30-31H,3,8-11H2,1-2H3,(H2,22,24,25)/t15-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol has a molecular weight of 442.52 g/mol, XLogP of -0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 130214890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).