[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate

C20H28N8O6 — CID 162779354

IUPAC[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C20H28N8O6/c1-6-32-14-12(26-27-21)11(7-33-19(31)10(4)5)34-18(14)28-8-22-13-15(28)23-20(25-17(13)30)24-16(29)9(2)3/h8-12,14,18H,6-7H2,1-5H3,(H2,23,24,25,29,30)/t11-,12-,14-,18-/m1/s1
InChIKeyPOHGPHLWXBUMDT-LZDVPDMXSA-N
MW476.49 g/mol
LogP1.89
Rot. Bonds9

About [(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate

[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 162779354) has the molecular formula C20H28N8O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID162779354
Molecular FormulaC20H28N8O6
Molecular Weight476.49 g/mol
Exact Mass476.21
IUPAC Name[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C20H28N8O6/c1-6-32-14-12(26-27-21)11(7-33-19(31)10(4)5)34-18(14)28-8-22-13-15(28)23-20(25-17(13)30)24-16(29)9(2)3/h8-12,14,18H,6-7H2,1-5H3,(H2,23,24,25,29,30)/t11-,12-,14-,18-/m1/s1
InChIKeyPOHGPHLWXBUMDT-LZDVPDMXSA-N
XLogP1.89
TPSA186.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3S,5R)-3-(6-aminohexoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060408
[(2R,3R,4R,5S)-4-(2-azidoethyl)-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate
CID 162423274
[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 136898123
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 146242239
N-[9-[(2R,3R,4S,5S)-4-(2-azidoethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155766261
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-pent-4-enoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060417
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 165006721
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 158219078

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate (CID 162779354) is [(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate is CCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.
What is the InChIKey of [(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is POHGPHLWXBUMDT-LZDVPDMXSA-N. The full InChI is InChI=1S/C20H28N8O6/c1-6-32-14-12(26-27-21)11(7-33-19(31)10(4)5)34-18(14)28-8-22-13-15(28)23-20(25-17(13)30)24-16(29)9(2)3/h8-12,14,18H,6-7H2,1-5H3,(H2,23,24,25,29,30)/t11-,12-,14-,18-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?
[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 476.49 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 162779354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).