2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C20H21FN7O7PS — CID 118674199

IUPAC2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(NP(=O)(OC[C@@]1(N=[N+]=N)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H21FN7O7PS/c1-10(19(30)31)26-36(32,35-11-5-3-2-4-6-11)33-8-20(27-28-23)17(29)13(21)15(34-20)12-7-37-16-14(12)24-9-25-18(16)22/h2-7,9-10,13,15,17,23,29H,8H2,1H3,(H3-,22,24,25,26,30,31,32)/t10?,13-,15-,17-,20+,36?/m0/s1
InChIKeyFRPUGKQWFSGGRN-FJDBKZLLSA-N
MW553.47 g/mol
LogP1.22
Rot. Bonds10

About 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118674199) has the molecular formula C20H21FN7O7PS and a molecular weight of 553.47 g/mol. Its IUPAC name is 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID118674199
Molecular FormulaC20H21FN7O7PS
Molecular Weight553.47 g/mol
Exact Mass553.09
IUPAC Name2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(NP(=O)(OC[C@@]1(N=[N+]=N)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H21FN7O7PS/c1-10(19(30)31)26-36(32,35-11-5-3-2-4-6-11)33-8-20(27-28-23)17(29)13(21)15(34-20)12-7-37-16-14(12)24-9-25-18(16)22/h2-7,9-10,13,15,17,23,29H,8H2,1H3,(H3-,22,24,25,26,30,31,32)/t10?,13-,15-,17-,20+,36?/m0/s1
InChIKeyFRPUGKQWFSGGRN-FJDBKZLLSA-N
XLogP1.22
TPSA219.26 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118674199) is 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(OC[C@@]1(N=[N+]=N)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is FRPUGKQWFSGGRN-FJDBKZLLSA-N. The full InChI is InChI=1S/C20H21FN7O7PS/c1-10(19(30)31)26-36(32,35-11-5-3-2-4-6-11)33-8-20(27-28-23)17(29)13(21)15(34-20)12-7-37-16-14(12)24-9-25-18(16)22/h2-7,9-10,13,15,17,23,29H,8H2,1H3,(H3-,22,24,25,26,30,31,32)/t10?,13-,15-,17-,20+,36?/m0/s1.
What are the key properties of 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 553.47 g/mol, XLogP of 1.22, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(iminoazaniumylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118674199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).