[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium

C20H22FN7O7PS+ — CID 118674200

IUPAC[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium
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)/p+1/t10?,13-,15-,17-,20+,36?/m0/s1
InChIKeyFRPUGKQWFSGGRN-FJDBKZLLSA-O
MW554.48 g/mol
LogP2.56
Rot. Bonds10

About [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium

[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium (PubChem CID 118674200) has the molecular formula C20H22FN7O7PS+ and a molecular weight of 554.48 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium
PubChem CID118674200
Molecular FormulaC20H22FN7O7PS+
Molecular Weight554.48 g/mol
Exact Mass554.10
IUPAC Name[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium
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)/p+1/t10?,13-,15-,17-,20+,36?/m0/s1
InChIKeyFRPUGKQWFSGGRN-FJDBKZLLSA-O
XLogP2.56
TPSA216.43 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.48
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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 [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 50994175
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]propanoic acid
CID 118674195
2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 118674197
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
[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118674206
[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118674208
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
[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118683804
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
[[(3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 132169957
[(3S,4S,5R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-1-azido-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 132169969
[[(2R,3R,4R,5S)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 132169971

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium?
The IUPAC name of [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium (CID 118674200) is [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium.
What is the SMILES notation for [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium?
The canonical SMILES for [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium 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 [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium?
The InChIKey is FRPUGKQWFSGGRN-FJDBKZLLSA-O. 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)/p+1/t10?,13-,15-,17-,20+,36?/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium?
[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium has a molecular weight of 554.48 g/mol, XLogP of 2.56, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-[[(1-carboxyethylamino)-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]imino-iminoazanium is sourced from PubChem (CID 118674200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).