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

C22H27FN5O7PS — CID 134338989

IUPACethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H27FN5O7PS/c1-3-32-21(30)12(2)28-36(31,35-13-7-5-4-6-8-13)33-10-22(25)19(29)15(23)17(34-22)14-9-37-18-16(14)26-11-27-20(18)24/h4-9,11-12,15,17,19,29H,3,10,25H2,1-2H3,(H,28,31)(H2,24,26,27)/t12-,15-,17-,19-,22+,36?/m0/s1
InChIKeyMAXNOVKZPNEGOR-ZZIZOBCLSA-N
MW555.53 g/mol
LogP2.44
Rot. Bonds10

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

ethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134338989) has the molecular formula C22H27FN5O7PS and a molecular weight of 555.53 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID134338989
Molecular FormulaC22H27FN5O7PS
Molecular Weight555.53 g/mol
Exact Mass555.14
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H27FN5O7PS/c1-3-32-21(30)12(2)28-36(31,35-13-7-5-4-6-8-13)33-10-22(25)19(29)15(23)17(34-22)14-9-37-18-16(14)26-11-27-20(18)24/h4-9,11-12,15,17,19,29H,3,10,25H2,1-2H3,(H,28,31)(H2,24,26,27)/t12-,15-,17-,19-,22+,36?/m0/s1
InChIKeyMAXNOVKZPNEGOR-ZZIZOBCLSA-N
XLogP2.44
TPSA181.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-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)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134338989) is ethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(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)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is MAXNOVKZPNEGOR-ZZIZOBCLSA-N. The full InChI is InChI=1S/C22H27FN5O7PS/c1-3-32-21(30)12(2)28-36(31,35-13-7-5-4-6-8-13)33-10-22(25)19(29)15(23)17(34-22)14-9-37-18-16(14)26-11-27-20(18)24/h4-9,11-12,15,17,19,29H,3,10,25H2,1-2H3,(H,28,31)(H2,24,26,27)/t12-,15-,17-,19-,22+,36?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 555.53 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134338989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).