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

C22H25FN7O7PS — CID 118683797

IUPACethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-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)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H25FN7O7PS/c1-3-34-21(32)12(2)28-38(33,37-13-7-5-4-6-8-13)35-10-22(29-30-25)19(31)15(23)17(36-22)14-9-39-18-16(14)26-11-27-20(18)24/h4-9,11-12,15,17,19,31H,3,10H2,1-2H3,(H,28,33)(H2,24,26,27)/t12-,15-,17-,19-,22+,38?/m0/s1
InChIKeyNIRQIDCTPUVPCZ-OKZZMOHVSA-N
MW581.52 g/mol
LogP3.80
Rot. Bonds11

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

ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118683797) has the molecular formula C22H25FN7O7PS and a molecular weight of 581.52 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID118683797
Molecular FormulaC22H25FN7O7PS
Molecular Weight581.52 g/mol
Exact Mass581.13
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-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)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H25FN7O7PS/c1-3-34-21(32)12(2)28-38(33,37-13-7-5-4-6-8-13)35-10-22(29-30-25)19(31)15(23)17(36-22)14-9-39-18-16(14)26-11-27-20(18)24/h4-9,11-12,15,17,19,31H,3,10H2,1-2H3,(H,28,33)(H2,24,26,27)/t12-,15-,17-,19-,22+,38?/m0/s1
InChIKeyNIRQIDCTPUVPCZ-OKZZMOHVSA-N
XLogP3.80
TPSA203.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-(4-aminothieno[3,2-d]pyrimidin-7-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-(4-aminothieno[3,2-d]pyrimidin-7-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-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118683797) is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-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-(4-aminothieno[3,2-d]pyrimidin-7-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-(4-aminothieno[3,2-d]pyrimidin-7-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)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is NIRQIDCTPUVPCZ-OKZZMOHVSA-N. The full InChI is InChI=1S/C22H25FN7O7PS/c1-3-34-21(32)12(2)28-38(33,37-13-7-5-4-6-8-13)35-10-22(29-30-25)19(31)15(23)17(36-22)14-9-39-18-16(14)26-11-27-20(18)24/h4-9,11-12,15,17,19,31H,3,10H2,1-2H3,(H,28,33)(H2,24,26,27)/t12-,15-,17-,19-,22+,38?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 581.52 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118683797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).