3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid

C28H32N6O6 — CID 89318417

IUPAC3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid
SMILESCNc1c(NC(=O)Nc2ccccc2)ncnc1N[C@H]1C[C@@H](O[C@@H](O)/C=C/c2ccccc2)[C@@H](CCC(=O)O)O1
InChIInChI=1S/C28H32N6O6/c1-29-25-26(30-17-31-27(25)34-28(38)32-19-10-6-3-7-11-19)33-22-16-21(20(39-22)13-14-23(35)36)40-24(37)15-12-18-8-4-2-5-9-18/h2-12,15,17,20-22,24,29,37H,13-14,16H2,1H3,(H,35,36)(H3,30,31,32,33,34,38)/b15-12+/t20-,21-,22-,24-/m1/s1
InChIKeyJYBLSRGNJDRZMB-IWPRZENVSA-N
MW548.60 g/mol
LogP3.97
Rot. Bonds12

About 3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid

3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid (PubChem CID 89318417) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is 3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid
PubChem CID89318417
Molecular FormulaC28H32N6O6
Molecular Weight548.60 g/mol
Exact Mass548.24
IUPAC Name3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid
SMILESCNc1c(NC(=O)Nc2ccccc2)ncnc1N[C@H]1C[C@@H](O[C@@H](O)/C=C/c2ccccc2)[C@@H](CCC(=O)O)O1
InChIInChI=1S/C28H32N6O6/c1-29-25-26(30-17-31-27(25)34-28(38)32-19-10-6-3-7-11-19)33-22-16-21(20(39-22)13-14-23(35)36)40-24(37)15-12-18-8-4-2-5-9-18/h2-12,15,17,20-22,24,29,37H,13-14,16H2,1H3,(H,35,36)(H3,30,31,32,33,34,38)/b15-12+/t20-,21-,22-,24-/m1/s1
InChIKeyJYBLSRGNJDRZMB-IWPRZENVSA-N
XLogP3.97
TPSA166.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 53.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid (CID 89318417) is 3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid is CNc1c(NC(=O)Nc2ccccc2)ncnc1N[C@H]1C[C@@H](O[C@@H](O)/C=C/c2ccccc2)[C@@H](CCC(=O)O)O1.
What is the InChIKey of 3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid?
The InChIKey is JYBLSRGNJDRZMB-IWPRZENVSA-N. The full InChI is InChI=1S/C28H32N6O6/c1-29-25-26(30-17-31-27(25)34-28(38)32-19-10-6-3-7-11-19)33-22-16-21(20(39-22)13-14-23(35)36)40-24(37)15-12-18-8-4-2-5-9-18/h2-12,15,17,20-22,24,29,37H,13-14,16H2,1H3,(H,35,36)(H3,30,31,32,33,34,38)/b15-12+/t20-,21-,22-,24-/m1/s1.
What are the key properties of 3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid?
3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid has a molecular weight of 548.60 g/mol, XLogP of 3.97, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,5R)-3-[(E,1R)-1-hydroxy-3-phenylprop-2-enoxy]-5-[[5-(methylamino)-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 89318417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).