(1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol

C19H24N6O4 — CID 142117905

IUPAC(1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol
SMILESC[C@H](CO)[C@@H](O)[C@H]1ON(CCc2ccccc2)c2nc3c(N)ncnc3n2[C@@H]1O
InChIInChI=1S/C19H24N6O4/c1-11(9-26)14(27)15-18(28)25-17-13(16(20)21-10-22-17)23-19(25)24(29-15)8-7-12-5-3-2-4-6-12/h2-6,10-11,14-15,18,26-28H,7-9H2,1H3,(H2,20,21,22)/t11-,14-,15-,18-/m1/s1
InChIKeyYJVOMKONJJFXCU-XKLVTHTNSA-N
MW400.44 g/mol
LogP0.25
Rot. Bonds6

About (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol

(1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol (PubChem CID 142117905) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol
PubChem CID142117905
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name(1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol
SMILESC[C@H](CO)[C@@H](O)[C@H]1ON(CCc2ccccc2)c2nc3c(N)ncnc3n2[C@@H]1O
InChIInChI=1S/C19H24N6O4/c1-11(9-26)14(27)15-18(28)25-17-13(16(20)21-10-22-17)23-19(25)24(29-15)8-7-12-5-3-2-4-6-12/h2-6,10-11,14-15,18,26-28H,7-9H2,1H3,(H2,20,21,22)/t11-,14-,15-,18-/m1/s1
InChIKeyYJVOMKONJJFXCU-XKLVTHTNSA-N
XLogP0.25
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol with MolForge

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Related Compounds

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CID 4599830
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
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(2R,5R)-5-(6-amino-8-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 163296362
(2R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)-2,3-dihydrofuran-4-ol
CID 156724421
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol
CID 174151376
2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
6-amino-9-benzylpurine-8-sulfonate
CID 3633533
4-amino-6-methyl-7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 22943282
5-(6-amino-8-phenylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 74961463
benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 145410611

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol?
The IUPAC name of (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol (CID 142117905) is (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol.
What is the SMILES notation for (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol?
The canonical SMILES for (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol is C[C@H](CO)[C@@H](O)[C@H]1ON(CCc2ccccc2)c2nc3c(N)ncnc3n2[C@@H]1O.
What is the InChIKey of (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol?
The InChIKey is YJVOMKONJJFXCU-XKLVTHTNSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-11(9-26)14(27)15-18(28)25-17-13(16(20)21-10-22-17)23-19(25)24(29-15)8-7-12-5-3-2-4-6-12/h2-6,10-11,14-15,18,26-28H,7-9H2,1H3,(H2,20,21,22)/t11-,14-,15-,18-/m1/s1.
What are the key properties of (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol?
(1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol has a molecular weight of 400.44 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(3R,4R)-9-amino-4-hydroxy-1-(2-phenylethyl)-3,4-dihydropurino[8,9-c][1,2,4]oxadiazin-3-yl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 142117905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).