ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H26FN6O7PS — CID 118683805

IUPACethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](c2csc3c(N)ccnc23)[C@H](F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H26FN6O7PS/c1-3-34-22(32)13(2)28-38(33,37-14-7-5-4-6-8-14)35-12-23(29-30-26)21(31)17(24)19(36-23)15-11-39-20-16(25)9-10-27-18(15)20/h4-11,13,17,19,21,31H,3,12H2,1-2H3,(H2,25,27)(H,28,33)/t13-,17-,19-,21-,23+,38?/m0/s1
InChIKeyYMVURBMIJXTQGD-KBGPVIKCSA-N
MW580.54 g/mol
LogP4.40
Rot. Bonds11

About ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118683805) has the molecular formula C23H26FN6O7PS and a molecular weight of 580.54 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID118683805
Molecular FormulaC23H26FN6O7PS
Molecular Weight580.54 g/mol
Exact Mass580.13
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](c2csc3c(N)ccnc23)[C@H](F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H26FN6O7PS/c1-3-34-22(32)13(2)28-38(33,37-14-7-5-4-6-8-14)35-12-23(29-30-26)21(31)17(24)19(36-23)15-11-39-20-16(25)9-10-27-18(15)20/h4-11,13,17,19,21,31H,3,12H2,1-2H3,(H2,25,27)(H,28,33)/t13-,17-,19-,21-,23+,38?/m0/s1
InChIKeyYMVURBMIJXTQGD-KBGPVIKCSA-N
XLogP4.40
TPSA190.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118683805) is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](c2csc3c(N)ccnc23)[C@H](F)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is YMVURBMIJXTQGD-KBGPVIKCSA-N. The full InChI is InChI=1S/C23H26FN6O7PS/c1-3-34-22(32)13(2)28-38(33,37-14-7-5-4-6-8-14)35-12-23(29-30-26)21(31)17(24)19(36-23)15-11-39-20-16(25)9-10-27-18(15)20/h4-11,13,17,19,21,31H,3,12H2,1-2H3,(H2,25,27)(H,28,33)/t13-,17-,19-,21-,23+,38?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 580.54 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118683805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).