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

C18H24N8O3 — CID 130214923

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol
SMILESCN(CCNc1ccccn1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H24N8O3/c1-25(7-6-21-12-4-2-3-5-20-12)8-11-14(27)15(28)18(29-11)26-10-24-13-16(19)22-9-23-17(13)26/h2-5,9-11,14-15,18,27-28H,6-8H2,1H3,(H,20,21)(H2,19,22,23)/t11-,14-,15-,18-/m1/s1
InChIKeyOPTBQHLAXZLADO-XKLVTHTNSA-N
MW400.44 g/mol
LogP-0.53
Rot. Bonds7

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

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol (PubChem CID 130214923) has the molecular formula C18H24N8O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol
PubChem CID130214923
Molecular FormulaC18H24N8O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol
SMILESCN(CCNc1ccccn1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H24N8O3/c1-25(7-6-21-12-4-2-3-5-20-12)8-11-14(27)15(28)18(29-11)26-10-24-13-16(19)22-9-23-17(13)26/h2-5,9-11,14-15,18,27-28H,6-8H2,1H3,(H,20,21)(H2,19,22,23)/t11-,14-,15-,18-/m1/s1
InChIKeyOPTBQHLAXZLADO-XKLVTHTNSA-N
XLogP-0.53
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea
CID 67988983
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(2-methoxyethylamino)ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214929
(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-[[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-(4-hydroxyphenyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214940
N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide
CID 130228092
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 57384118
(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-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214890
3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propanehydrazide;sulfuric acid
CID 66855008
1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea
CID 67988971

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol (CID 130214923) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol is CN(CCNc1ccccn1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol?
The InChIKey is OPTBQHLAXZLADO-XKLVTHTNSA-N. The full InChI is InChI=1S/C18H24N8O3/c1-25(7-6-21-12-4-2-3-5-20-12)8-11-14(27)15(28)18(29-11)26-10-24-13-16(19)22-9-23-17(13)26/h2-5,9-11,14-15,18,27-28H,6-8H2,1H3,(H,20,21)(H2,19,22,23)/t11-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 400.44 g/mol, XLogP of -0.53, 7 rotatable bonds, 4 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-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 130214923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).