[(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C23H27N4O11P — CID 59441443

IUPAC[(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCC(=O)N[C@@H]1C=C/C(=C/OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@H]2O)OC1Oc1ccccc1
InChIInChI=1S/C23H27N4O11P/c1-13(28)25-16-8-7-15(37-22(16)36-14-5-3-2-4-6-14)11-34-39(32,33)35-12-17-19(29)20(30)21(38-17)27-10-9-18(24)26-23(27)31/h2-11,16-17,19-22,29-30H,12H2,1H3,(H,25,28)(H,32,33)(H2,24,26,31)/b15-11-/t16-,17-,19+,20?,21-,22?/m1/s1
InChIKeyHDIXOTVWFUIBIF-LVTBIHKHSA-N
MW566.46 g/mol
LogP-0.08
Rot. Bonds9

About [(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 59441443) has the molecular formula C23H27N4O11P and a molecular weight of 566.46 g/mol. Its IUPAC name is [(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID59441443
Molecular FormulaC23H27N4O11P
Molecular Weight566.46 g/mol
Exact Mass566.14
IUPAC Name[(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCC(=O)N[C@@H]1C=C/C(=C/OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@H]2O)OC1Oc1ccccc1
InChIInChI=1S/C23H27N4O11P/c1-13(28)25-16-8-7-15(37-22(16)36-14-5-3-2-4-6-14)11-34-39(32,33)35-12-17-19(29)20(30)21(38-17)27-10-9-18(24)26-23(27)31/h2-11,16-17,19-22,29-30H,12H2,1H3,(H,25,28)(H,32,33)(H2,24,26,31)/b15-11-/t16-,17-,19+,20?,21-,22?/m1/s1
InChIKeyHDIXOTVWFUIBIF-LVTBIHKHSA-N
XLogP-0.08
TPSA213.92 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 59441443) is [(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CC(=O)N[C@@H]1C=C/C(=C/OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@H]2O)OC1Oc1ccccc1.
What is the InChIKey of [(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is HDIXOTVWFUIBIF-LVTBIHKHSA-N. The full InChI is InChI=1S/C23H27N4O11P/c1-13(28)25-16-8-7-15(37-22(16)36-14-5-3-2-4-6-14)11-34-39(32,33)35-12-17-19(29)20(30)21(38-17)27-10-9-18(24)26-23(27)31/h2-11,16-17,19-22,29-30H,12H2,1H3,(H,25,28)(H,32,33)(H2,24,26,31)/b15-11-/t16-,17-,19+,20?,21-,22?/m1/s1.
What are the key properties of [(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 566.46 g/mol, XLogP of -0.08, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 59441443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).