ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

C23H29N4O7PS — CID 90873996

IUPACethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
SMILESCCOC(=O)C(C)NP(OCC1OC(c2scc3c(N)ncnc23)C(C)(O)C1O)Oc1ccccc1
InChIInChI=1S/C23H29N4O7PS/c1-4-31-22(29)13(2)27-35(34-14-8-6-5-7-9-14)32-10-16-19(28)23(3,30)20(33-16)18-17-15(11-36-18)21(24)26-12-25-17/h5-9,11-13,16,19-20,27-28,30H,4,10H2,1-3H3,(H2,24,25,26)
InChIKeyIYOHEXPHCSIAOU-UHFFFAOYSA-N
MW536.55 g/mol
LogP2.69
Rot. Bonds10

About ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (PubChem CID 90873996) has the molecular formula C23H29N4O7PS and a molecular weight of 536.55 g/mol. Its IUPAC name is ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
PubChem CID90873996
Molecular FormulaC23H29N4O7PS
Molecular Weight536.55 g/mol
Exact Mass536.15
IUPAC Nameethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
SMILESCCOC(=O)C(C)NP(OCC1OC(c2scc3c(N)ncnc23)C(C)(O)C1O)Oc1ccccc1
InChIInChI=1S/C23H29N4O7PS/c1-4-31-22(29)13(2)27-35(34-14-8-6-5-7-9-14)32-10-16-19(28)23(3,30)20(33-16)18-17-15(11-36-18)21(24)26-12-25-17/h5-9,11-13,16,19-20,27-28,30H,4,10H2,1-3H3,(H2,24,25,26)
InChIKeyIYOHEXPHCSIAOU-UHFFFAOYSA-N
XLogP2.69
TPSA158.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate with MolForge

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Related Compounds

S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 46872255
(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 46872368
propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144852781
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 90048788
cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 166919732
[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium
CID 87085793
ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 90348005
ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate
CID 145074550
1-cyclohexylethyl (2S)-2-[[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 169242668
propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 134425230
benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
CID 136600102
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane
CID 157161736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (CID 90873996) is ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is CCOC(=O)C(C)NP(OCC1OC(c2scc3c(N)ncnc23)C(C)(O)C1O)Oc1ccccc1.
What is the InChIKey of ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The InChIKey is IYOHEXPHCSIAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N4O7PS/c1-4-31-22(29)13(2)27-35(34-14-8-6-5-7-9-14)32-10-16-19(28)23(3,30)20(33-16)18-17-15(11-36-18)21(24)26-12-25-17/h5-9,11-13,16,19-20,27-28,30H,4,10H2,1-3H3,(H2,24,25,26).
What are the key properties of ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate has a molecular weight of 536.55 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 90873996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).