[(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate

C18H19N7O6 — CID 154418774

IUPAC[(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
SMILESNC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N(C(N)=O)c3ccccc3)ncnc21
InChIInChI=1S/C18H19N7O6/c19-17(28)25(9-4-2-1-3-5-9)15-11-14(21-7-22-15)24(8-23-11)16-13(31-18(20)29)12(27)10(6-26)30-16/h1-5,7-8,10,12-13,16,26-27H,6H2,(H2,19,28)(H2,20,29)/t10-,12-,13-,16-/m1/s1
InChIKeyXSDGETXLQAJCGP-XNIJJKJLSA-N
MW429.39 g/mol
LogP-0.24
Rot. Bonds5

About [(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate

[(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate (PubChem CID 154418774) has the molecular formula C18H19N7O6 and a molecular weight of 429.39 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
PubChem CID154418774
Molecular FormulaC18H19N7O6
Molecular Weight429.39 g/mol
Exact Mass429.14
IUPAC Name[(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
SMILESNC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N(C(N)=O)c3ccccc3)ncnc21
InChIInChI=1S/C18H19N7O6/c19-17(28)25(9-4-2-1-3-5-9)15-11-14(21-7-22-15)24(8-23-11)16-13(31-18(20)29)12(27)10(6-26)30-16/h1-5,7-8,10,12-13,16,26-27H,6H2,(H2,19,28)(H2,20,29)/t10-,12-,13-,16-/m1/s1
InChIKeyXSDGETXLQAJCGP-XNIJJKJLSA-N
XLogP-0.24
TPSA191.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
CID 154418775
[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135313862
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate
CID 118074007
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-methylsulfanylbutanoate
CID 118074087
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 167387603
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate
CID 118074032
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate?
The IUPAC name of [(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate (CID 154418774) is [(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate is NC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N(C(N)=O)c3ccccc3)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate?
The InChIKey is XSDGETXLQAJCGP-XNIJJKJLSA-N. The full InChI is InChI=1S/C18H19N7O6/c19-17(28)25(9-4-2-1-3-5-9)15-11-14(21-7-22-15)24(8-23-11)16-13(31-18(20)29)12(27)10(6-26)30-16/h1-5,7-8,10,12-13,16,26-27H,6H2,(H2,19,28)(H2,20,29)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate?
[(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate has a molecular weight of 429.39 g/mol, XLogP of -0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate is sourced from PubChem (CID 154418774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).