ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate

C13H13ClN6O5 — CID 135048576

IUPACethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate
SMILESCCOC(=O)C([C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)O1)[N+](=O)[O-]
InChIInChI=1S/C13H13ClN6O5/c1-2-24-12(21)9(20(22)23)6-3-4-7(25-6)19-5-16-8-10(14)17-13(15)18-11(8)19/h3-7,9H,2H2,1H3,(H2,15,17,18)/t6-,7+,9?/m0/s1
InChIKeyHVGNZFPMBVGWCB-PMDVUHRTSA-N
MW368.74 g/mol
LogP0.72
Rot. Bonds5

About ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate

ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate (PubChem CID 135048576) has the molecular formula C13H13ClN6O5 and a molecular weight of 368.74 g/mol. Its IUPAC name is ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate.

Molecular Properties

Compound Nameethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate
PubChem CID135048576
Molecular FormulaC13H13ClN6O5
Molecular Weight368.74 g/mol
Exact Mass368.06
IUPAC Nameethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate
SMILESCCOC(=O)C([C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)O1)[N+](=O)[O-]
InChIInChI=1S/C13H13ClN6O5/c1-2-24-12(21)9(20(22)23)6-3-4-7(25-6)19-5-16-8-10(14)17-13(15)18-11(8)19/h3-7,9H,2H2,1H3,(H2,15,17,18)/t6-,7+,9?/m0/s1
InChIKeyHVGNZFPMBVGWCB-PMDVUHRTSA-N
XLogP0.72
TPSA148.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate with MolForge

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Related Compounds

cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate
CID 10548027
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2S,5R)-5-(2-amino-6-methoxypurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 10611561
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(ethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10950044
2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
CID 57055659
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
CID 101026740
4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid
CID 174540561
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate?
The IUPAC name of ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate (CID 135048576) is ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate.
What is the SMILES notation for ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate?
The canonical SMILES for ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate is CCOC(=O)C([C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)O1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate?
The InChIKey is HVGNZFPMBVGWCB-PMDVUHRTSA-N. The full InChI is InChI=1S/C13H13ClN6O5/c1-2-24-12(21)9(20(22)23)6-3-4-7(25-6)19-5-16-8-10(14)17-13(15)18-11(8)19/h3-7,9H,2H2,1H3,(H2,15,17,18)/t6-,7+,9?/m0/s1.
What are the key properties of ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate?
ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate has a molecular weight of 368.74 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate is sourced from PubChem (CID 135048576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).