ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

C27H40N5O6P — CID 176945066

IUPACethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCC.CCC(CC)COC(=O)CNP(=O)(OCC1CCC(n2cnc3c(C)ncnc32)O1)Oc1ccccc1
InChIInChI=1S/C25H34N5O6P.C2H6/c1-4-19(5-2)14-33-23(31)13-29-37(32,36-20-9-7-6-8-10-20)34-15-21-11-12-22(35-21)30-17-28-24-18(3)26-16-27-25(24)30;1-2/h6-10,16-17,19,21-22H,4-5,11-15H2,1-3H3,(H,29,32);1-2H3
InChIKeyAHDLOVTWIRUNER-UHFFFAOYSA-N
MW561.62 g/mol
LogP5.61
Rot. Bonds13

About ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 176945066) has the molecular formula C27H40N5O6P and a molecular weight of 561.62 g/mol. Its IUPAC name is ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Nameethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
PubChem CID176945066
Molecular FormulaC27H40N5O6P
Molecular Weight561.62 g/mol
Exact Mass561.27
IUPAC Nameethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCC.CCC(CC)COC(=O)CNP(=O)(OCC1CCC(n2cnc3c(C)ncnc32)O1)Oc1ccccc1
InChIInChI=1S/C25H34N5O6P.C2H6/c1-4-19(5-2)14-33-23(31)13-29-37(32,36-20-9-7-6-8-10-20)34-15-21-11-12-22(35-21)30-17-28-24-18(3)26-16-27-25(24)30;1-2/h6-10,16-17,19,21-22H,4-5,11-15H2,1-3H3,(H,29,32);1-2H3
InChIKeyAHDLOVTWIRUNER-UHFFFAOYSA-N
XLogP5.61
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate with MolForge

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Related Compounds

2-ethylbutyl (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 176945058
2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 164541193
propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166711841
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 136592661
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate
CID 66804620
(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one
CID 169427831
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606
butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 123588234
2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid
CID 123685936
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637
ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 54770423

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The IUPAC name of ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 176945066) is ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is CC.CCC(CC)COC(=O)CNP(=O)(OCC1CCC(n2cnc3c(C)ncnc32)O1)Oc1ccccc1.
What is the InChIKey of ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The InChIKey is AHDLOVTWIRUNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N5O6P.C2H6/c1-4-19(5-2)14-33-23(31)13-29-37(32,36-20-9-7-6-8-10-20)34-15-21-11-12-22(35-21)30-17-28-24-18(3)26-16-27-25(24)30;1-2/h6-10,16-17,19,21-22H,4-5,11-15H2,1-3H3,(H,29,32);1-2H3.
What are the key properties of ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 561.62 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 176945066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).